2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide

C26H29ClN2O4S — CID 30216577

About 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide

2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide (PubChem CID 30216577) has the molecular formula C26H29ClN2O4S and a molecular weight of 501.05 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide
• PubChem CID: 30216577
• Molecular Formula: C26H29ClN2O4S
• Molecular Weight: 501.05 g/mol
• Exact Mass: 500.15
• IUPAC Name: 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide
• SMILES: COc1cccc(CCCNC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)c1
• InChI: InChI=1S/C26H29ClN2O4S/c1-19-9-13-24(14-10-19)34(31,32)29(25-17-22(27)12-11-20(25)2)18-26(30)28-15-5-7-21-6-4-8-23(16-21)33-3/h4,6,8-14,16-17H,5,7,15,18H2,1-3H3,(H,28,30)
• InChIKey: HPAAPAAHENBVAR-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.05
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide?

The IUPAC name of 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide (CID 30216577) is 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide.

What is the SMILES notation for 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide?

The canonical SMILES for 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide is COc1cccc(CCCNC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)c1.

What is the InChIKey of 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide?

The InChIKey is HPAAPAAHENBVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4S/c1-19-9-13-24(14-10-19)34(31,32)29(25-17-22(27)12-11-20(25)2)18-26(30)28-15-5-7-21-6-4-8-23(16-21)33-3/h4,6,8-14,16-17H,5,7,15,18H2,1-3H3,(H,28,30).

What are the key properties of 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide?

2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide has a molecular weight of 501.05 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide is sourced from PubChem (CID 30216577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).