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1000018 25 6 | Cheminformatics

Chemical : Ethyl 1-[(tert-butoxycarbonyl)sulfamoyl]piperidine-4-carboxylate

Casrn : 1000018-25-6

MolName : Ethyl 1-[(tert-butoxycarbonyl)sulfamoyl]piperidine-4-carboxylate

MolecularFormula : C13H24N2O6S

Smiles : CCOC(C(CC1)CCN1S(NC(OC(C)(C)C)=O)(=O)=O)=O

InChI : InChI=1S/C13H24N2O6S/c1-5-20-11(16)10-6-8-15(9-7-10)22(18,19)14-12(17)21-13(2,3)4/h10H,5-9H2,1-4H3,(H,14,17)

InChIK : HWLHFRDIBQJGNI-UHFFFAOYSA-N

CanonicalSyTyLFy : b3fe566a8f84f8de

TotalMolweight : 336.408

Molweight : 336.408

MonoisotopicMass : 336.135508

CLogP : 1.6138

CLogS : -2.359

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 246.59

Relative PSA : 0.36364

PolarSurfaceArea : 110.39

Druglikeness : -32.405

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.63636

Molecula Flexibility : 0.67155

Molecular Complexity : 0.68031

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 5

Rings Closures : 1

Small Rings : 1

Sp3Atoms : 14

Symmetricatoms : 5

Amides : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
1000-50-6nonenonehighC6H15ClSi150.724-84.768
100010-21-7nonenonenoneC14H21NO219.327-4.2999
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100018-96-0highhighnoneC20H39O2I438.428-31.232
100-12-9nonenonenoneC8H9NO2151.164-7.7443
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
100-63-0highhighnoneC6H8N2108.144-4.3224
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
1000000-13-4highhighhighC21H28O12472.441-0.17986
100-45-8nonenonehighC7H9N107.155-10.018
100-13-0nonenonelowC8H7NO2149.149-10.212
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
100-66-3highnonehighC7H8O108.14-2.0846
100-25-4nonenonenoneC6H4N2O4168.108-7.74
1000269-67-9nonenonenoneC13H22N4234.3460.99367
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
100-48-1nonenonenoneC6H4N2104.112-6.0498
1000-82-4lowhighhighC2H6N2O290.08160.41759
100-93-6highhighhighC19H18N2O2S338.43-12.848
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100-55-0nonenonenoneC6H7NO109.128-1.9045
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100-49-2nonenonenoneC7H14O114.187-9.3679
1000-84-6nonenonehighC4H9NO87.1215-6.3779
100-20-9highnonelowC8H4O2Cl2203.024-10.706
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
1000-30-2nonenonehighC9H16O140.225-7.4662
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100033-28-1lownonehighC6H9N7179.186-2.3035
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
100-75-4highhighhighC5H10N2O114.147-0.86877
1000339-33-2nonenonenoneC10H11NClF199.6550.76
1000284-53-6nonenonehighC18H36O2284.482-15.583
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
1000-44-8highhighlowC7H7Cl126.586-8.5908
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
100005-12-7nonenonelowC11H10NCl191.662.2675
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100004-78-2nonenonenoneC16H11NO2249.268-1.5746