2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide

C26H29ClN2O5S — CID 28544716

About 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 28544716) has the molecular formula C26H29ClN2O5S and a molecular weight of 517.05 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
• PubChem CID: 28544716
• Molecular Formula: C26H29ClN2O5S
• Molecular Weight: 517.05 g/mol
• Exact Mass: 516.15
• IUPAC Name: 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
• SMILES: COc1ccc([C@H](C)NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC
• InChI: InChI=1S/C26H29ClN2O5S/c1-18-5-7-20(8-6-18)16-29(35(31,32)23-12-10-22(27)11-13-23)17-26(30)28-19(2)21-9-14-24(33-3)25(15-21)34-4/h5-15,19H,16-17H2,1-4H3,(H,28,30)/t19-/m0/s1
• InChIKey: SRYAUABOGNOGIC-IBGZPJMESA-N
• XLogP: 4.73
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.05
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide?

The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 28544716) is 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc([C@H](C)NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC.

What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide?

The InChIKey is SRYAUABOGNOGIC-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29ClN2O5S/c1-18-5-7-20(8-6-18)16-29(35(31,32)23-12-10-22(27)11-13-23)17-26(30)28-19(2)21-9-14-24(33-3)25(15-21)34-4/h5-15,19H,16-17H2,1-4H3,(H,28,30)/t19-/m0/s1.

What are the key properties of 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide?

2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 517.05 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 28544716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).