2-[1-[(2,4-difluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide

C28H24F2N6O3S — CID 177185298

IUPAC2-[1-[(2,4-difluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2nc(-c3cccn3Cc3ccc(F)cc3F)n(-c3ccc4c(c3)n(C)c(=O)n4C)c2c1
InChIInChI=1S/C28H24F2N6O3S/c1-31-40(38,39)20-9-10-22-25(15-20)36(19-8-11-23-26(14-19)34(3)28(37)33(23)2)27(32-22)24-5-4-12-35(24)16-17-6-7-18(29)13-21(17)30/h4-15,31H,16H2,1-3H3
InChIKeyMXJNJMCTUCFVCD-UHFFFAOYSA-N
MW562.60 g/mol
LogP3.92
Rot. Bonds6

About 2-[1-[(2,4-difluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide

2-[1-[(2,4-difluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide (PubChem CID 177185298) has the molecular formula C28H24F2N6O3S and a molecular weight of 562.60 g/mol. Its IUPAC name is 2-[1-[(2,4-difluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[1-[(2,4-difluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide
PubChem CID177185298
Molecular FormulaC28H24F2N6O3S
Molecular Weight562.60 g/mol
Exact Mass562.16
IUPAC Name2-[1-[(2,4-difluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2nc(-c3cccn3Cc3ccc(F)cc3F)n(-c3ccc4c(c3)n(C)c(=O)n4C)c2c1
InChIInChI=1S/C28H24F2N6O3S/c1-31-40(38,39)20-9-10-22-25(15-20)36(19-8-11-23-26(14-19)34(3)28(37)33(23)2)27(32-22)24-5-4-12-35(24)16-17-6-7-18(29)13-21(17)30/h4-15,31H,16H2,1-3H3
InChIKeyMXJNJMCTUCFVCD-UHFFFAOYSA-N
XLogP3.92
TPSA95.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-difluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[1-[(2,4-difluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide (CID 177185298) is 2-[1-[(2,4-difluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[1-[(2,4-difluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[1-[(2,4-difluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide is CNS(=O)(=O)c1ccc2nc(-c3cccn3Cc3ccc(F)cc3F)n(-c3ccc4c(c3)n(C)c(=O)n4C)c2c1.
What is the InChIKey of 2-[1-[(2,4-difluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide?
The InChIKey is MXJNJMCTUCFVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O3S/c1-31-40(38,39)20-9-10-22-25(15-20)36(19-8-11-23-26(14-19)34(3)28(37)33(23)2)27(32-22)24-5-4-12-35(24)16-17-6-7-18(29)13-21(17)30/h4-15,31H,16H2,1-3H3.
What are the key properties of 2-[1-[(2,4-difluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide?
2-[1-[(2,4-difluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide has a molecular weight of 562.60 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4-difluorophenyl)methyl]pyrrol-2-yl]-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 177185298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).