2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C39H44ClN3O4S — CID 133176672

About 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133176672) has the molecular formula C39H44ClN3O4S and a molecular weight of 686.32 g/mol. Its IUPAC name is 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 133176672
• Molecular Formula: C39H44ClN3O4S
• Molecular Weight: 686.32 g/mol
• Exact Mass: 685.27
• IUPAC Name: 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: Cc1ccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C39H44ClN3O4S/c1-28-17-21-32(22-18-28)26-42(37(25-31-11-6-4-7-12-31)39(45)41-33-13-8-5-9-14-33)38(44)27-43(36-16-10-15-35(40)30(36)3)48(46,47)34-23-19-29(2)20-24-34/h4,6-7,10-12,15-24,33,37H,5,8-9,13-14,25-27H2,1-3H3,(H,41,45)
• InChIKey: AUYUTKNXBDJZCH-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.32
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133176672) is 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1.

What is the InChIKey of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is AUYUTKNXBDJZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44ClN3O4S/c1-28-17-21-32(22-18-28)26-42(37(25-31-11-6-4-7-12-31)39(45)41-33-13-8-5-9-14-33)38(44)27-43(36-16-10-15-35(40)30(36)3)48(46,47)34-23-19-29(2)20-24-34/h4,6-7,10-12,15-24,33,37H,5,8-9,13-14,25-27H2,1-3H3,(H,41,45).

What are the key properties of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 686.32 g/mol, XLogP of 7.55, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133176672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).