(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C37H38Cl3N3O5S — CID 100643013

About (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100643013) has the molecular formula C37H38Cl3N3O5S and a molecular weight of 743.15 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100643013
• Molecular Formula: C37H38Cl3N3O5S
• Molecular Weight: 743.15 g/mol
• Exact Mass: 741.16
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C37H38Cl3N3O5S/c1-48-35-20-19-29(39)23-33(35)43(49(46,47)31-15-9-4-10-16-31)25-36(44)42(24-27-17-18-28(38)22-32(27)40)34(21-26-11-5-2-6-12-26)37(45)41-30-13-7-3-8-14-30/h2,4-6,9-12,15-20,22-23,30,34H,3,7-8,13-14,21,24-25H2,1H3,(H,41,45)/t34-/m0/s1
• InChIKey: IUGRTIJBDYMRAF-UMSFTDKQSA-N
• XLogP: 7.94
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.15
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100643013) is (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is IUGRTIJBDYMRAF-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H38Cl3N3O5S/c1-48-35-20-19-29(39)23-33(35)43(49(46,47)31-15-9-4-10-16-31)25-36(44)42(24-27-17-18-28(38)22-32(27)40)34(21-26-11-5-2-6-12-26)37(45)41-30-13-7-3-8-14-30/h2,4-6,9-12,15-20,22-23,30,34H,3,7-8,13-14,21,24-25H2,1H3,(H,41,45)/t34-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 743.15 g/mol, XLogP of 7.94, 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)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100643013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).