2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-methyl-3-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide

C32H27FN4O4S — CID 71509677

IUPAC2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-methyl-3-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n(-c5ccccc5)c4c3)cc12
InChIInChI=1S/C32H27FN4O4S/c1-19-35-26-15-12-21(16-28(26)37(19)23-8-6-5-7-9-23)24-17-25-29(18-27(24)36(3)42(4,39)40)41-31(30(25)32(38)34-2)20-10-13-22(33)14-11-20/h5-18H,1-4H3,(H,34,38)
InChIKeyXJQCFKHLURVTOC-UHFFFAOYSA-N
MW582.66 g/mol
LogP6.31
Rot. Bonds6

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-methyl-3-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-methyl-3-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide (PubChem CID 71509677) has the molecular formula C32H27FN4O4S and a molecular weight of 582.66 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-methyl-3-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-methyl-3-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide
PubChem CID71509677
Molecular FormulaC32H27FN4O4S
Molecular Weight582.66 g/mol
Exact Mass582.17
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-methyl-3-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n(-c5ccccc5)c4c3)cc12
InChIInChI=1S/C32H27FN4O4S/c1-19-35-26-15-12-21(16-28(26)37(19)23-8-6-5-7-9-23)24-17-25-29(18-27(24)36(3)42(4,39)40)41-31(30(25)32(38)34-2)20-10-13-22(33)14-11-20/h5-18H,1-4H3,(H,34,38)
InChIKeyXJQCFKHLURVTOC-UHFFFAOYSA-N
XLogP6.31
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-methyl-3-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-methyl-3-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide (CID 71509677) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-methyl-3-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-methyl-3-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-methyl-3-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n(-c5ccccc5)c4c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-methyl-3-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide?
The InChIKey is XJQCFKHLURVTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN4O4S/c1-19-35-26-15-12-21(16-28(26)37(19)23-8-6-5-7-9-23)24-17-25-29(18-27(24)36(3)42(4,39)40)41-31(30(25)32(38)34-2)20-10-13-22(33)14-11-20/h5-18H,1-4H3,(H,34,38).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-methyl-3-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-methyl-3-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide has a molecular weight of 582.66 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-methyl-3-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71509677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).