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

C28H25FN6O3S — CID 177185198

IUPAC3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-N-methylbenzimidazole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2nc(-c3cccn3Cc3ccc(F)cc3)n(-c3ccc4c(c3)n(C)c(=O)n4C)c2c1
InChIInChI=1S/C28H25FN6O3S/c1-30-39(37,38)21-11-12-22-25(16-21)35(20-10-13-23-26(15-20)33(3)28(36)32(23)2)27(31-22)24-5-4-14-34(24)17-18-6-8-19(29)9-7-18/h4-16,30H,17H2,1-3H3
InChIKeySVSFEUYWDFMOPC-UHFFFAOYSA-N
MW544.61 g/mol
LogP3.78
Rot. Bonds6

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

3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-N-methylbenzimidazole-5-sulfonamide (PubChem CID 177185198) has the molecular formula C28H25FN6O3S and a molecular weight of 544.61 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-N-methylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-N-methylbenzimidazole-5-sulfonamide
PubChem CID177185198
Molecular FormulaC28H25FN6O3S
Molecular Weight544.61 g/mol
Exact Mass544.17
IUPAC Name3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-N-methylbenzimidazole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2nc(-c3cccn3Cc3ccc(F)cc3)n(-c3ccc4c(c3)n(C)c(=O)n4C)c2c1
InChIInChI=1S/C28H25FN6O3S/c1-30-39(37,38)21-11-12-22-25(16-21)35(20-10-13-23-26(15-20)33(3)28(36)32(23)2)27(31-22)24-5-4-14-34(24)17-18-6-8-19(29)9-7-18/h4-16,30H,17H2,1-3H3
InChIKeySVSFEUYWDFMOPC-UHFFFAOYSA-N
XLogP3.78
TPSA95.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-N-methylbenzimidazole-5-sulfonamide?
The IUPAC name of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-N-methylbenzimidazole-5-sulfonamide (CID 177185198) is 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-N-methylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-N-methylbenzimidazole-5-sulfonamide?
The canonical SMILES for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-N-methylbenzimidazole-5-sulfonamide is CNS(=O)(=O)c1ccc2nc(-c3cccn3Cc3ccc(F)cc3)n(-c3ccc4c(c3)n(C)c(=O)n4C)c2c1.
What is the InChIKey of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-N-methylbenzimidazole-5-sulfonamide?
The InChIKey is SVSFEUYWDFMOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O3S/c1-30-39(37,38)21-11-12-22-25(16-21)35(20-10-13-23-26(15-20)33(3)28(36)32(23)2)27(31-22)24-5-4-14-34(24)17-18-6-8-19(29)9-7-18/h4-16,30H,17H2,1-3H3.
What are the key properties of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-N-methylbenzimidazole-5-sulfonamide?
3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-N-methylbenzimidazole-5-sulfonamide has a molecular weight of 544.61 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-N-methylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 177185198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).