N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1-benzofuran-3-carboxamide

C31H35N3O6S2 — CID 126486167

About N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1-benzofuran-3-carboxamide

N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1-benzofuran-3-carboxamide (PubChem CID 126486167) has the molecular formula C31H35N3O6S2 and a molecular weight of 609.77 g/mol. Its IUPAC name is N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1-benzofuran-3-carboxamide
• PubChem CID: 126486167
• Molecular Formula: C31H35N3O6S2
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.20
• IUPAC Name: N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@H]3CCCN(S(=O)(=O)c4ccccc4C)C3)cc12
• InChI: InChI=1S/C31H35N3O6S2/c1-20-12-14-22(15-13-20)30-29(31(35)32-3)25-17-24(26(18-27(25)40-30)33(4)41(5,36)37)23-10-8-16-34(19-23)42(38,39)28-11-7-6-9-21(28)2/h6-7,9,11-15,17-18,23H,8,10,16,19H2,1-5H3,(H,32,35)/t23-/m0/s1
• InChIKey: CQBRJQDHSAAXBJ-QHCPKHFHSA-N
• XLogP: 5.04
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1-benzofuran-3-carboxamide?

The IUPAC name of N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1-benzofuran-3-carboxamide (CID 126486167) is N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1-benzofuran-3-carboxamide?

The canonical SMILES for N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@H]3CCCN(S(=O)(=O)c4ccccc4C)C3)cc12.

What is the InChIKey of N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1-benzofuran-3-carboxamide?

The InChIKey is CQBRJQDHSAAXBJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H35N3O6S2/c1-20-12-14-22(15-13-20)30-29(31(35)32-3)25-17-24(26(18-27(25)40-30)33(4)41(5,36)37)23-10-8-16-34(19-23)42(38,39)28-11-7-6-9-21(28)2/h6-7,9,11-15,17-18,23H,8,10,16,19H2,1-5H3,(H,32,35)/t23-/m0/s1.

What are the key properties of N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1-benzofuran-3-carboxamide?

N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1-benzofuran-3-carboxamide has a molecular weight of 609.77 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 126486167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).