N-[(5-chloro-2-methylphenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide

C28H29Cl2N3O4S — CID 67195815

About N-[(5-chloro-2-methylphenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide

N-[(5-chloro-2-methylphenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide (PubChem CID 67195815) has the molecular formula C28H29Cl2N3O4S and a molecular weight of 574.53 g/mol. Its IUPAC name is N-[(5-chloro-2-methylphenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-[(5-chloro-2-methylphenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide
• PubChem CID: 67195815
• Molecular Formula: C28H29Cl2N3O4S
• Molecular Weight: 574.53 g/mol
• Exact Mass: 573.13
• IUPAC Name: N-[(5-chloro-2-methylphenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide
• SMILES: Cc1ccc(Cl)cc1CNC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C28H29Cl2N3O4S/c1-19-5-10-24(30)16-22(19)17-32-27(34)21-8-6-20(7-9-21)18-33(26-4-2-3-15-31-28(26)35)38(36,37)25-13-11-23(29)12-14-25/h5-14,16,26H,2-4,15,17-18H2,1H3,(H,31,35)(H,32,34)/t26-/m1/s1
• InChIKey: JPNZXBJTCNPTRV-AREMUKBSSA-N
• XLogP: 5.09
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.53
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methylphenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide?

The IUPAC name of N-[(5-chloro-2-methylphenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide (CID 67195815) is N-[(5-chloro-2-methylphenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide.

What is the SMILES notation for N-[(5-chloro-2-methylphenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide?

The canonical SMILES for N-[(5-chloro-2-methylphenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide is Cc1ccc(Cl)cc1CNC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of N-[(5-chloro-2-methylphenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide?

The InChIKey is JPNZXBJTCNPTRV-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4S/c1-19-5-10-24(30)16-22(19)17-32-27(34)21-8-6-20(7-9-21)18-33(26-4-2-3-15-31-28(26)35)38(36,37)25-13-11-23(29)12-14-25/h5-14,16,26H,2-4,15,17-18H2,1H3,(H,31,35)(H,32,34)/t26-/m1/s1.

What are the key properties of N-[(5-chloro-2-methylphenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide?

N-[(5-chloro-2-methylphenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide has a molecular weight of 574.53 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chloro-2-methylphenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide is sourced from PubChem (CID 67195815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).