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

C32H27FN4O5S — CID 71509111

IUPAC2-(4-fluorophenyl)-5-[3-(3-methoxyphenyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn(-c5cccc(OC)c5)c4c3)cc12
InChIInChI=1S/C32H27FN4O5S/c1-34-32(38)30-25-16-24(20-10-13-26-28(14-20)37(18-35-26)22-6-5-7-23(15-22)41-3)27(36(2)43(4,39)40)17-29(25)42-31(30)19-8-11-21(33)12-9-19/h5-18H,1-4H3,(H,34,38)
InChIKeyDENCHAQNJSSMJA-UHFFFAOYSA-N
MW598.66 g/mol
LogP6.01
Rot. Bonds7

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

2-(4-fluorophenyl)-5-[3-(3-methoxyphenyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71509111) has the molecular formula C32H27FN4O5S and a molecular weight of 598.66 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[3-(3-methoxyphenyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[3-(3-methoxyphenyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71509111
Molecular FormulaC32H27FN4O5S
Molecular Weight598.66 g/mol
Exact Mass598.17
IUPAC Name2-(4-fluorophenyl)-5-[3-(3-methoxyphenyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn(-c5cccc(OC)c5)c4c3)cc12
InChIInChI=1S/C32H27FN4O5S/c1-34-32(38)30-25-16-24(20-10-13-26-28(14-20)37(18-35-26)22-6-5-7-23(15-22)41-3)27(36(2)43(4,39)40)17-29(25)42-31(30)19-8-11-21(33)12-9-19/h5-18H,1-4H3,(H,34,38)
InChIKeyDENCHAQNJSSMJA-UHFFFAOYSA-N
XLogP6.01
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[3-(3-methoxyphenyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[3-(3-methoxyphenyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71509111) is 2-(4-fluorophenyl)-5-[3-(3-methoxyphenyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[3-(3-methoxyphenyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[3-(3-methoxyphenyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn(-c5cccc(OC)c5)c4c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[3-(3-methoxyphenyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is DENCHAQNJSSMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN4O5S/c1-34-32(38)30-25-16-24(20-10-13-26-28(14-20)37(18-35-26)22-6-5-7-23(15-22)41-3)27(36(2)43(4,39)40)17-29(25)42-31(30)19-8-11-21(33)12-9-19/h5-18H,1-4H3,(H,34,38).
What are the key properties of 2-(4-fluorophenyl)-5-[3-(3-methoxyphenyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[3-(3-methoxyphenyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 598.66 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[3-(3-methoxyphenyl)benzimidazol-5-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71509111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).