3-[[(2S)-1-benzyl-6-methyl-2-(2-methylpropyl)azepan-4-yl]methyl]-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide

C37H45ClN4O2S — CID 174169634

About 3-[[(2S)-1-benzyl-6-methyl-2-(2-methylpropyl)azepan-4-yl]methyl]-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide

3-[[(2S)-1-benzyl-6-methyl-2-(2-methylpropyl)azepan-4-yl]methyl]-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide (PubChem CID 174169634) has the molecular formula C37H45ClN4O2S and a molecular weight of 645.31 g/mol. Its IUPAC name is 3-[[(2S)-1-benzyl-6-methyl-2-(2-methylpropyl)azepan-4-yl]methyl]-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[[(2S)-1-benzyl-6-methyl-2-(2-methylpropyl)azepan-4-yl]methyl]-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide
• PubChem CID: 174169634
• Molecular Formula: C37H45ClN4O2S
• Molecular Weight: 645.31 g/mol
• Exact Mass: 644.30
• IUPAC Name: 3-[[(2S)-1-benzyl-6-methyl-2-(2-methylpropyl)azepan-4-yl]methyl]-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide
• SMILES: Cc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(CC3CC(C)CN(Cc4ccccc4)[C@@H](CC(C)C)C3)c2)n1
• InChI: InChI=1S/C37H45ClN4O2S/c1-25(2)17-32-20-31(18-26(3)23-42(32)24-29-13-7-6-8-14-29)19-30-15-10-16-33(21-30)45(43,44)41-37-39-34(22-35(38)40-37)36-27(4)11-9-12-28(36)5/h6-16,21-22,25-26,31-32H,17-20,23-24H2,1-5H3,(H,39,40,41)/t26?,31?,32-/m0/s1
• InChIKey: FUIZCXWTIXGOJL-RYEIYUSBSA-N
• XLogP: 8.72
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.31
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-benzyl-6-methyl-2-(2-methylpropyl)azepan-4-yl]methyl]-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide?

The IUPAC name of 3-[[(2S)-1-benzyl-6-methyl-2-(2-methylpropyl)azepan-4-yl]methyl]-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide (CID 174169634) is 3-[[(2S)-1-benzyl-6-methyl-2-(2-methylpropyl)azepan-4-yl]methyl]-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide.

What is the SMILES notation for 3-[[(2S)-1-benzyl-6-methyl-2-(2-methylpropyl)azepan-4-yl]methyl]-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide?

The canonical SMILES for 3-[[(2S)-1-benzyl-6-methyl-2-(2-methylpropyl)azepan-4-yl]methyl]-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide is Cc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(CC3CC(C)CN(Cc4ccccc4)[C@@H](CC(C)C)C3)c2)n1.

What is the InChIKey of 3-[[(2S)-1-benzyl-6-methyl-2-(2-methylpropyl)azepan-4-yl]methyl]-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide?

The InChIKey is FUIZCXWTIXGOJL-RYEIYUSBSA-N. The full InChI is InChI=1S/C37H45ClN4O2S/c1-25(2)17-32-20-31(18-26(3)23-42(32)24-29-13-7-6-8-14-29)19-30-15-10-16-33(21-30)45(43,44)41-37-39-34(22-35(38)40-37)36-27(4)11-9-12-28(36)5/h6-16,21-22,25-26,31-32H,17-20,23-24H2,1-5H3,(H,39,40,41)/t26?,31?,32-/m0/s1.

What are the key properties of 3-[[(2S)-1-benzyl-6-methyl-2-(2-methylpropyl)azepan-4-yl]methyl]-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide?

3-[[(2S)-1-benzyl-6-methyl-2-(2-methylpropyl)azepan-4-yl]methyl]-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 645.31 g/mol, XLogP of 8.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-1-benzyl-6-methyl-2-(2-methylpropyl)azepan-4-yl]methyl]-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 174169634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).