N-(4-butylphenyl)sulfonyl-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxamide

C27H28ClNO4S — CID 132780484

About N-(4-butylphenyl)sulfonyl-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxamide

N-(4-butylphenyl)sulfonyl-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxamide (PubChem CID 132780484) has the molecular formula C27H28ClNO4S and a molecular weight of 498.04 g/mol. Its IUPAC name is N-(4-butylphenyl)sulfonyl-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-butylphenyl)sulfonyl-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxamide
• PubChem CID: 132780484
• Molecular Formula: C27H28ClNO4S
• Molecular Weight: 498.04 g/mol
• Exact Mass: 497.14
• IUPAC Name: N-(4-butylphenyl)sulfonyl-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxamide
• SMILES: CCCCc1ccc(S(=O)(=O)NC(=O)c2ccc3c(c2)CC(C)(Cc2ccc(Cl)cc2)O3)cc1
• InChI: InChI=1S/C27H28ClNO4S/c1-3-4-5-19-8-13-24(14-9-19)34(31,32)29-26(30)21-10-15-25-22(16-21)18-27(2,33-25)17-20-6-11-23(28)12-7-20/h6-16H,3-5,17-18H2,1-2H3,(H,29,30)
• InChIKey: HSRIQMSSWYFJJM-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.04
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)sulfonyl-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxamide?

The IUPAC name of N-(4-butylphenyl)sulfonyl-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxamide (CID 132780484) is N-(4-butylphenyl)sulfonyl-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxamide.

What is the SMILES notation for N-(4-butylphenyl)sulfonyl-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxamide?

The canonical SMILES for N-(4-butylphenyl)sulfonyl-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxamide is CCCCc1ccc(S(=O)(=O)NC(=O)c2ccc3c(c2)CC(C)(Cc2ccc(Cl)cc2)O3)cc1.

What is the InChIKey of N-(4-butylphenyl)sulfonyl-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxamide?

The InChIKey is HSRIQMSSWYFJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO4S/c1-3-4-5-19-8-13-24(14-9-19)34(31,32)29-26(30)21-10-15-25-22(16-21)18-27(2,33-25)17-20-6-11-23(28)12-7-20/h6-16H,3-5,17-18H2,1-2H3,(H,29,30).

What are the key properties of N-(4-butylphenyl)sulfonyl-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxamide?

N-(4-butylphenyl)sulfonyl-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxamide has a molecular weight of 498.04 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-butylphenyl)sulfonyl-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxamide is sourced from PubChem (CID 132780484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).