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

C31H25FN4O4S — CID 71509816

IUPAC2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(1-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(c3)ncn4-c3ccccc3)cc12
InChIInChI=1S/C31H25FN4O4S/c1-33-31(37)29-24-16-23(20-11-14-26-25(15-20)34-18-36(26)22-7-5-4-6-8-22)27(35(2)41(3,38)39)17-28(24)40-30(29)19-9-12-21(32)13-10-19/h4-18H,1-3H3,(H,33,37)
InChIKeyBTWJEFGOYOIUJI-UHFFFAOYSA-N
MW568.63 g/mol
LogP6.00
Rot. Bonds6

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

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(1-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide (PubChem CID 71509816) has the molecular formula C31H25FN4O4S and a molecular weight of 568.63 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(1-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(1-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide
PubChem CID71509816
Molecular FormulaC31H25FN4O4S
Molecular Weight568.63 g/mol
Exact Mass568.16
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(1-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(c3)ncn4-c3ccccc3)cc12
InChIInChI=1S/C31H25FN4O4S/c1-33-31(37)29-24-16-23(20-11-14-26-25(15-20)34-18-36(26)22-7-5-4-6-8-22)27(35(2)41(3,38)39)17-28(24)40-30(29)19-9-12-21(32)13-10-19/h4-18H,1-3H3,(H,33,37)
InChIKeyBTWJEFGOYOIUJI-UHFFFAOYSA-N
XLogP6.00
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 56.00
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-(1-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(1-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide (CID 71509816) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(1-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(1-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(1-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(c3)ncn4-c3ccccc3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(1-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide?
The InChIKey is BTWJEFGOYOIUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN4O4S/c1-33-31(37)29-24-16-23(20-11-14-26-25(15-20)34-18-36(26)22-7-5-4-6-8-22)27(35(2)41(3,38)39)17-28(24)40-30(29)19-9-12-21(32)13-10-19/h4-18H,1-3H3,(H,33,37).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(1-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(1-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide has a molecular weight of 568.63 g/mol, XLogP of 6.00, 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-(1-phenylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71509816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).