(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C35H37Cl2N3O4S — CID 100540737

About (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100540737) has the molecular formula C35H37Cl2N3O4S and a molecular weight of 666.67 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100540737
• Molecular Formula: C35H37Cl2N3O4S
• Molecular Weight: 666.67 g/mol
• Exact Mass: 665.19
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: Cc1cc(C)cc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C35H37Cl2N3O4S/c1-24(2)38-35(42)33(21-27-12-7-5-8-13-27)39(22-30-31(36)16-11-17-32(30)37)34(41)23-40(28-19-25(3)18-26(4)20-28)45(43,44)29-14-9-6-10-15-29/h5-20,24,33H,21-23H2,1-4H3,(H,38,42)/t33-/m0/s1
• InChIKey: JSWAXSQSIVSCMP-XIFFEERXSA-N
• XLogP: 6.97
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.67
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100540737) is (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1cc(C)cc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is JSWAXSQSIVSCMP-XIFFEERXSA-N. The full InChI is InChI=1S/C35H37Cl2N3O4S/c1-24(2)38-35(42)33(21-27-12-7-5-8-13-27)39(22-30-31(36)16-11-17-32(30)37)34(41)23-40(28-19-25(3)18-26(4)20-28)45(43,44)29-14-9-6-10-15-29/h5-20,24,33H,21-23H2,1-4H3,(H,38,42)/t33-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 666.67 g/mol, XLogP of 6.97, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100540737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).