(E)-3-(2-nitrophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide

Formula:C21H22N4O5S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-(2-nitrophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide is a drug-like molecule.

MolName	(E)-3-(2-nitrophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide
MolecularFormula	C21H22N4O5S
Smiles	[O-][N+](c1c(/C=C/C(Nc2cccc(S(NC3=NCCCCC3)(=O)=O)c2)=O)cccc1)=O
InChI	InChI=1S/C21H22N4O5S/c26-21(13-12-16-7-3-4-10-19(16)25(27)28)23-17-8-6-9-18(15-17)31(29,30)24-20-11-2-1-5-14-22-20/h3-4,6-10,12-13,15H,1-2,5,11,14H2,(H,22,24)(H,23,26)
InChIK	SWZAWSNMKFBMDG-UHFFFAOYSA-N
TotalMolweight	442.495
Molweight	442.495
MonoisotopicMass	442.131091
CLogP	2.0636
CLogS	-4.775
H Acceptors	9
H Donors	2
TotalSurfaceArea	330.71
Relative PSA	0.32194
PolarSurfaceArea	141.83
Druglikeness	-14.332
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	aromatic nitro
Shape Index	0.54839
Fragments	1
Non HAtoms	31
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	7
Symmetricatoms	1
Amides	2
BasicNitrogens	1
AcidicOxygens	1
StereoCon

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