N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

C39H43Cl2N3O4S — CID 133253537

About N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133253537) has the molecular formula C39H43Cl2N3O4S and a molecular weight of 720.76 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133253537
• Molecular Formula: C39H43Cl2N3O4S
• Molecular Weight: 720.76 g/mol
• Exact Mass: 719.24
• IUPAC Name: N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2cc(C)ccc2C)cc1
• InChI: InChI=1S/C39H43Cl2N3O4S/c1-27-15-20-34(21-16-27)49(47,48)44(36-22-28(2)14-17-29(36)3)26-38(45)43(25-31-18-19-32(40)24-35(31)41)37(23-30-10-6-4-7-11-30)39(46)42-33-12-8-5-9-13-33/h4,6-7,10-11,14-22,24,33,37H,5,8-9,12-13,23,25-26H2,1-3H3,(H,42,46)
• InChIKey: CYNKLZKAMKHSRM-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.76
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133253537) is N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2cc(C)ccc2C)cc1.

What is the InChIKey of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is CYNKLZKAMKHSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43Cl2N3O4S/c1-27-15-20-34(21-16-27)49(47,48)44(36-22-28(2)14-17-29(36)3)26-38(45)43(25-31-18-19-32(40)24-35(31)41)37(23-30-10-6-4-7-11-30)39(46)42-33-12-8-5-9-13-33/h4,6-7,10-11,14-22,24,33,37H,5,8-9,12-13,23,25-26H2,1-3H3,(H,42,46).

What are the key properties of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 720.76 g/mol, XLogP of 8.20, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133253537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).