(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C37H39Cl2N3O5S — CID 100591210

About (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100591210) has the molecular formula C37H39Cl2N3O5S and a molecular weight of 708.71 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100591210
• Molecular Formula: C37H39Cl2N3O5S
• Molecular Weight: 708.71 g/mol
• Exact Mass: 707.20
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1Cl
• InChI: InChI=1S/C37H39Cl2N3O5S/c1-47-35-22-21-30(24-33(35)39)42(48(45,46)31-18-9-4-10-19-31)26-36(43)41(25-28-15-11-12-20-32(28)38)34(23-27-13-5-2-6-14-27)37(44)40-29-16-7-3-8-17-29/h2,4-6,9-15,18-22,24,29,34H,3,7-8,16-17,23,25-26H2,1H3,(H,40,44)/t34-/m0/s1
• InChIKey: ORPQVFMQMSSWMR-UMSFTDKQSA-N
• XLogP: 7.29
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.71
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100591210) is (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1Cl.

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

The InChIKey is ORPQVFMQMSSWMR-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H39Cl2N3O5S/c1-47-35-22-21-30(24-33(35)39)42(48(45,46)31-18-9-4-10-19-31)26-36(43)41(25-28-15-11-12-20-32(28)38)34(23-27-13-5-2-6-14-27)37(44)40-29-16-7-3-8-17-29/h2,4-6,9-15,18-22,24,29,34H,3,7-8,16-17,23,25-26H2,1H3,(H,40,44)/t34-/m0/s1.

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

(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 708.71 g/mol, XLogP of 7.29, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100591210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).