(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C36H37Cl2N3O4S — CID 125075307

About (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125075307) has the molecular formula C36H37Cl2N3O4S and a molecular weight of 678.68 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 125075307
• Molecular Formula: C36H37Cl2N3O4S
• Molecular Weight: 678.68 g/mol
• Exact Mass: 677.19
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C36H37Cl2N3O4S/c37-29-22-20-28(21-23-29)25-40(34(24-27-12-4-1-5-13-27)36(43)39-30-14-6-2-7-15-30)35(42)26-41(33-19-11-10-18-32(33)38)46(44,45)31-16-8-3-9-17-31/h1,3-5,8-13,16-23,30,34H,2,6-7,14-15,24-26H2,(H,39,43)/t34-/m1/s1
• InChIKey: INGFVADMDSXPFU-UUWRZZSWSA-N
• XLogP: 7.28
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.68
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125075307) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is INGFVADMDSXPFU-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H37Cl2N3O4S/c37-29-22-20-28(21-23-29)25-40(34(24-27-12-4-1-5-13-27)36(43)39-30-14-6-2-7-15-30)35(42)26-41(33-19-11-10-18-32(33)38)46(44,45)31-16-8-3-9-17-31/h1,3-5,8-13,16-23,30,34H,2,6-7,14-15,24-26H2,(H,39,43)/t34-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 678.68 g/mol, XLogP of 7.28, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125075307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).