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

C32H27FN4O4S — CID 53377764

IUPAC2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4nc5ccc(C)cc5[nH]4)c3)cc12
InChIInChI=1S/C32H27FN4O4S/c1-18-8-13-25-26(14-18)36-31(35-25)21-7-5-6-20(15-21)23-16-24-28(17-27(23)37(3)42(4,39)40)41-30(29(24)32(38)34-2)19-9-11-22(33)12-10-19/h5-17H,1-4H3,(H,34,38)(H,35,36)
InChIKeyPSGMDUUXIZSRGL-UHFFFAOYSA-N
MW582.66 g/mol
LogP6.51
Rot. Bonds6

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

2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 53377764) has the molecular formula C32H27FN4O4S and a molecular weight of 582.66 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID53377764
Molecular FormulaC32H27FN4O4S
Molecular Weight582.66 g/mol
Exact Mass582.17
IUPAC Name2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4nc5ccc(C)cc5[nH]4)c3)cc12
InChIInChI=1S/C32H27FN4O4S/c1-18-8-13-25-26(14-18)36-31(35-25)21-7-5-6-20(15-21)23-16-24-28(17-27(23)37(3)42(4,39)40)41-30(29(24)32(38)34-2)19-9-11-22(33)12-10-19/h5-17H,1-4H3,(H,34,38)(H,35,36)
InChIKeyPSGMDUUXIZSRGL-UHFFFAOYSA-N
XLogP6.51
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 53377764) is 2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4nc5ccc(C)cc5[nH]4)c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is PSGMDUUXIZSRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN4O4S/c1-18-8-13-25-26(14-18)36-31(35-25)21-7-5-6-20(15-21)23-16-24-28(17-27(23)37(3)42(4,39)40)41-30(29(24)32(38)34-2)19-9-11-22(33)12-10-19/h5-17H,1-4H3,(H,34,38)(H,35,36).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 582.66 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 53377764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).