3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)benzimidazole-5-sulfonamide

C25H18F4N6O3S — CID 177185277

IUPAC3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)benzimidazole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2nc(-c3c[nH]c4c(F)c(F)c(F)c(F)c34)n(-c3ccc4c(c3)n(C)c(=O)n4C)c2c1
InChIInChI=1S/C25H18F4N6O3S/c1-30-39(37,38)12-5-6-14-16(9-12)35(11-4-7-15-17(8-11)34(3)25(36)33(15)2)24(32-14)13-10-31-23-18(13)19(26)20(27)21(28)22(23)29/h4-10,30-31H,1-3H3
InChIKeyFZFBATJDGALQSM-UHFFFAOYSA-N
MW558.52 g/mol
LogP3.83
Rot. Bonds4

About 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)benzimidazole-5-sulfonamide

3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)benzimidazole-5-sulfonamide (PubChem CID 177185277) has the molecular formula C25H18F4N6O3S and a molecular weight of 558.52 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)benzimidazole-5-sulfonamide
PubChem CID177185277
Molecular FormulaC25H18F4N6O3S
Molecular Weight558.52 g/mol
Exact Mass558.11
IUPAC Name3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)benzimidazole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2nc(-c3c[nH]c4c(F)c(F)c(F)c(F)c34)n(-c3ccc4c(c3)n(C)c(=O)n4C)c2c1
InChIInChI=1S/C25H18F4N6O3S/c1-30-39(37,38)12-5-6-14-16(9-12)35(11-4-7-15-17(8-11)34(3)25(36)33(15)2)24(32-14)13-10-31-23-18(13)19(26)20(27)21(28)22(23)29/h4-10,30-31H,1-3H3
InChIKeyFZFBATJDGALQSM-UHFFFAOYSA-N
XLogP3.83
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.52
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)benzimidazole-5-sulfonamide?
The IUPAC name of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)benzimidazole-5-sulfonamide (CID 177185277) is 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)benzimidazole-5-sulfonamide.
What is the SMILES notation for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)benzimidazole-5-sulfonamide?
The canonical SMILES for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)benzimidazole-5-sulfonamide is CNS(=O)(=O)c1ccc2nc(-c3c[nH]c4c(F)c(F)c(F)c(F)c34)n(-c3ccc4c(c3)n(C)c(=O)n4C)c2c1.
What is the InChIKey of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)benzimidazole-5-sulfonamide?
The InChIKey is FZFBATJDGALQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N6O3S/c1-30-39(37,38)12-5-6-14-16(9-12)35(11-4-7-15-17(8-11)34(3)25(36)33(15)2)24(32-14)13-10-31-23-18(13)19(26)20(27)21(28)22(23)29/h4-10,30-31H,1-3H3.
What are the key properties of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)benzimidazole-5-sulfonamide?
3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)benzimidazole-5-sulfonamide has a molecular weight of 558.52 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)benzimidazole-5-sulfonamide is sourced from PubChem (CID 177185277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).