2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C38H44ClN3O7S — CID 133171364

About 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133171364) has the molecular formula C38H44ClN3O7S and a molecular weight of 722.30 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133171364
• Molecular Formula: C38H44ClN3O7S
• Molecular Weight: 722.30 g/mol
• Exact Mass: 721.26
• IUPAC Name: 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C38H44ClN3O7S/c1-6-49-31-18-16-30(17-19-31)42(50(45,46)32-20-21-35(47-4)36(23-32)48-5)26-37(43)41(25-29-14-10-11-15-33(29)39)34(38(44)40-24-27(2)3)22-28-12-8-7-9-13-28/h7-21,23,27,34H,6,22,24-26H2,1-5H3,(H,40,44)
• InChIKey: VSFICUURQKGMAU-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.30
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133171364) is 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is VSFICUURQKGMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClN3O7S/c1-6-49-31-18-16-30(17-19-31)42(50(45,46)32-20-21-35(47-4)36(23-32)48-5)26-37(43)41(25-29-14-10-11-15-33(29)39)34(38(44)40-24-27(2)3)22-28-12-8-7-9-13-28/h7-21,23,27,34H,6,22,24-26H2,1-5H3,(H,40,44).

What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 722.30 g/mol, XLogP of 6.36, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133171364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).