2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-propan-2-ylpropanamide

C31H38ClN3O6S — CID 132696653

About 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-propan-2-ylpropanamide

2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132696653) has the molecular formula C31H38ClN3O6S and a molecular weight of 616.18 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 132696653
• Molecular Formula: C31H38ClN3O6S
• Molecular Weight: 616.18 g/mol
• Exact Mass: 615.22
• IUPAC Name: 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NC(C)C)c2cc(C)cc(C)c2)cc1OC
• InChI: InChI=1S/C31H38ClN3O6S/c1-20(2)33-31(37)23(5)34(18-24-10-8-9-11-27(24)32)30(36)19-35(25-15-21(3)14-22(4)16-25)42(38,39)26-12-13-28(40-6)29(17-26)41-7/h8-17,20,23H,18-19H2,1-7H3,(H,33,37)
• InChIKey: SNPRKAHVOIJCTB-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.18
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 132696653) is 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-propan-2-ylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NC(C)C)c2cc(C)cc(C)c2)cc1OC.

What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is SNPRKAHVOIJCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O6S/c1-20(2)33-31(37)23(5)34(18-24-10-8-9-11-27(24)32)30(36)19-35(25-15-21(3)14-22(4)16-25)42(38,39)26-12-13-28(40-6)29(17-26)41-7/h8-17,20,23H,18-19H2,1-7H3,(H,33,37).

What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 616.18 g/mol, XLogP of 5.11, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132696653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).