4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-phenylbenzamide

C26H26ClN3O4S — CID 54580714

IUPAC4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H26ClN3O4S/c27-21-13-15-23(16-14-21)35(33,34)30(24-8-4-5-17-28-26(24)32)18-19-9-11-20(12-10-19)25(31)29-22-6-2-1-3-7-22/h1-3,6-7,9-16,24H,4-5,8,17-18H2,(H,28,32)(H,29,31)/t24-/m1/s1
InChIKeyGLVVWAVDEZIBSH-XMMPIXPASA-N
MW512.03 g/mol
LogP4.45
Rot. Bonds7

About 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-phenylbenzamide

4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-phenylbenzamide (PubChem CID 54580714) has the molecular formula C26H26ClN3O4S and a molecular weight of 512.03 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-phenylbenzamide
PubChem CID54580714
Molecular FormulaC26H26ClN3O4S
Molecular Weight512.03 g/mol
Exact Mass511.13
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H26ClN3O4S/c27-21-13-15-23(16-14-21)35(33,34)30(24-8-4-5-17-28-26(24)32)18-19-9-11-20(12-10-19)25(31)29-22-6-2-1-3-7-22/h1-3,6-7,9-16,24H,4-5,8,17-18H2,(H,28,32)(H,29,31)/t24-/m1/s1
InChIKeyGLVVWAVDEZIBSH-XMMPIXPASA-N
XLogP4.45
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.03
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-phenylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-phenylbenzamide?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-phenylbenzamide (CID 54580714) is 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-phenylbenzamide?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-phenylbenzamide is O=C(Nc1ccccc1)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-phenylbenzamide?
The InChIKey is GLVVWAVDEZIBSH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H26ClN3O4S/c27-21-13-15-23(16-14-21)35(33,34)30(24-8-4-5-17-28-26(24)32)18-19-9-11-20(12-10-19)25(31)29-22-6-2-1-3-7-22/h1-3,6-7,9-16,24H,4-5,8,17-18H2,(H,28,32)(H,29,31)/t24-/m1/s1.
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-phenylbenzamide?
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-phenylbenzamide has a molecular weight of 512.03 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-phenylbenzamide is sourced from PubChem (CID 54580714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).