4-[[[4-(2H-azirin-3-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]benzamide

C30H27ClN4O3S — CID 143874410

IUPAC4-[[[4-(2H-azirin-3-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]benzamide
SMILESO=C(NCCc1cccc(Cl)c1)c1ccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(C3=NC3)cc2)cc1
InChIInChI=1S/C30H27ClN4O3S/c31-27-5-1-3-22(17-27)14-16-33-30(36)26-8-6-23(7-9-26)20-35(21-24-4-2-15-32-18-24)39(37,38)28-12-10-25(11-13-28)29-19-34-29/h1-13,15,17-18H,14,16,19-21H2,(H,33,36)
InChIKeyWOEWHJLEZGWGMU-UHFFFAOYSA-N
MW559.09 g/mol
LogP4.90
Rot. Bonds11

About 4-[[[4-(2H-azirin-3-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]benzamide

4-[[[4-(2H-azirin-3-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]benzamide (PubChem CID 143874410) has the molecular formula C30H27ClN4O3S and a molecular weight of 559.09 g/mol. Its IUPAC name is 4-[[[4-(2H-azirin-3-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[[4-(2H-azirin-3-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]benzamide
PubChem CID143874410
Molecular FormulaC30H27ClN4O3S
Molecular Weight559.09 g/mol
Exact Mass558.15
IUPAC Name4-[[[4-(2H-azirin-3-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]benzamide
SMILESO=C(NCCc1cccc(Cl)c1)c1ccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(C3=NC3)cc2)cc1
InChIInChI=1S/C30H27ClN4O3S/c31-27-5-1-3-22(17-27)14-16-33-30(36)26-8-6-23(7-9-26)20-35(21-24-4-2-15-32-18-24)39(37,38)28-12-10-25(11-13-28)29-19-34-29/h1-13,15,17-18H,14,16,19-21H2,(H,33,36)
InChIKeyWOEWHJLEZGWGMU-UHFFFAOYSA-N
XLogP4.90
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.09
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[[4-(2H-azirin-3-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111358435
4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid
CID 139943896
6-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide
CID 58128833
N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]benzamide
CID 58128997
N-[2-(3-chlorophenyl)ethyl]-2-(pyridin-3-ylmethylamino)pyridine-4-carboxamide
CID 109171926
N-(2-phenylethyl)-4-(pyridin-3-ylmethylsulfamoyl)benzamide
CID 109060926
3,4-dichloro-N-[2-(3-chlorophenyl)ethyl]benzamide
CID 888038
4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide
CID 42936240
3-N-[2-(4-chlorophenyl)ethyl]-5-N-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxamide
CID 109106001
N-[2-(4-chlorophenyl)ethyl]-4-(dimethylsulfamoyl)benzamide
CID 2468773
N-[2-(3-chlorophenyl)ethyl]-4-[(2-chlorophenyl)sulfamoyl]benzamide
CID 32815386
N-[2-(3-chlorophenyl)ethyl]-4-pyridin-3-ylbutanamide
CID 110416616

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(2H-azirin-3-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]benzamide?
The IUPAC name of 4-[[[4-(2H-azirin-3-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]benzamide (CID 143874410) is 4-[[[4-(2H-azirin-3-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]benzamide.
What is the SMILES notation for 4-[[[4-(2H-azirin-3-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]benzamide?
The canonical SMILES for 4-[[[4-(2H-azirin-3-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]benzamide is O=C(NCCc1cccc(Cl)c1)c1ccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(C3=NC3)cc2)cc1.
What is the InChIKey of 4-[[[4-(2H-azirin-3-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]benzamide?
The InChIKey is WOEWHJLEZGWGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O3S/c31-27-5-1-3-22(17-27)14-16-33-30(36)26-8-6-23(7-9-26)20-35(21-24-4-2-15-32-18-24)39(37,38)28-12-10-25(11-13-28)29-19-34-29/h1-13,15,17-18H,14,16,19-21H2,(H,33,36).
What are the key properties of 4-[[[4-(2H-azirin-3-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]benzamide?
4-[[[4-(2H-azirin-3-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]benzamide has a molecular weight of 559.09 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(2H-azirin-3-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]benzamide is sourced from PubChem (CID 143874410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).