2-(5,6-difluoro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide

C25H20F2N6O3S — CID 177185214

IUPAC2-(5,6-difluoro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2nc(-c3c[nH]c4cc(F)c(F)cc34)n(-c3ccc4c(c3)n(C)c(=O)n4C)c2c1
InChIInChI=1S/C25H20F2N6O3S/c1-28-37(35,36)14-5-6-19-22(9-14)33(13-4-7-21-23(8-13)32(3)25(34)31(21)2)24(30-19)16-12-29-20-11-18(27)17(26)10-15(16)20/h4-12,28-29H,1-3H3
InChIKeyNTBBZIPBKQAPRH-UHFFFAOYSA-N
MW522.54 g/mol
LogP3.55
Rot. Bonds4

About 2-(5,6-difluoro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide

2-(5,6-difluoro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide (PubChem CID 177185214) has the molecular formula C25H20F2N6O3S and a molecular weight of 522.54 g/mol. Its IUPAC name is 2-(5,6-difluoro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-(5,6-difluoro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide
PubChem CID177185214
Molecular FormulaC25H20F2N6O3S
Molecular Weight522.54 g/mol
Exact Mass522.13
IUPAC Name2-(5,6-difluoro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2nc(-c3c[nH]c4cc(F)c(F)cc34)n(-c3ccc4c(c3)n(C)c(=O)n4C)c2c1
InChIInChI=1S/C25H20F2N6O3S/c1-28-37(35,36)14-5-6-19-22(9-14)33(13-4-7-21-23(8-13)32(3)25(34)31(21)2)24(30-19)16-12-29-20-11-18(27)17(26)10-15(16)20/h4-12,28-29H,1-3H3
InChIKeyNTBBZIPBKQAPRH-UHFFFAOYSA-N
XLogP3.55
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.54
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-difluoro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-(5,6-difluoro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide (CID 177185214) is 2-(5,6-difluoro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-(5,6-difluoro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-(5,6-difluoro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide is CNS(=O)(=O)c1ccc2nc(-c3c[nH]c4cc(F)c(F)cc34)n(-c3ccc4c(c3)n(C)c(=O)n4C)c2c1.
What is the InChIKey of 2-(5,6-difluoro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide?
The InChIKey is NTBBZIPBKQAPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O3S/c1-28-37(35,36)14-5-6-19-22(9-14)33(13-4-7-21-23(8-13)32(3)25(34)31(21)2)24(30-19)16-12-29-20-11-18(27)17(26)10-15(16)20/h4-12,28-29H,1-3H3.
What are the key properties of 2-(5,6-difluoro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide?
2-(5,6-difluoro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide has a molecular weight of 522.54 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-difluoro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 177185214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).