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

C31H27N5O4S — CID 126602701

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

N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide (PubChem CID 126602701) has the molecular formula C31H27N5O4S and a molecular weight of 565.66 g/mol. Its IUPAC name is N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide
• PubChem CID: 126602701
• Molecular Formula: C31H27N5O4S
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.18
• IUPAC Name: N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn(-c5cccnc5)c4c3)cc12
• InChI: InChI=1S/C31H27N5O4S/c1-19-7-9-20(10-8-19)30-29(31(37)32-2)24-15-23(26(16-28(24)40-30)35(3)41(4,38)39)21-11-12-25-27(14-21)36(18-34-25)22-6-5-13-33-17-22/h5-18H,1-4H3,(H,32,37)
• InChIKey: WGWSDEZPJPLXDS-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 110.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide (CID 126602701) is N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide.

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

The canonical SMILES for N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn(-c5cccnc5)c4c3)cc12.

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

The InChIKey is WGWSDEZPJPLXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O4S/c1-19-7-9-20(10-8-19)30-29(31(37)32-2)24-15-23(26(16-28(24)40-30)35(3)41(4,38)39)21-11-12-25-27(14-21)36(18-34-25)22-6-5-13-33-17-22/h5-18H,1-4H3,(H,32,37).

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

N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide has a molecular weight of 565.66 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 126602701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).