3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-[6-(trifluoromethyl)-1H-indol-3-yl]benzimidazole-5-sulfonamide

C26H21F3N6O3S — CID 177185281

IUPAC3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-[6-(trifluoromethyl)-1H-indol-3-yl]benzimidazole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2nc(-c3c[nH]c4cc(C(F)(F)F)ccc34)n(-c3ccc4c(c3)n(C)c(=O)n4C)c2c1
InChIInChI=1S/C26H21F3N6O3S/c1-30-39(37,38)16-6-8-19-22(12-16)35(15-5-9-21-23(11-15)34(3)25(36)33(21)2)24(32-19)18-13-31-20-10-14(26(27,28)29)4-7-17(18)20/h4-13,30-31H,1-3H3
InChIKeyXOUZTPXVGFJEDY-UHFFFAOYSA-N
MW554.55 g/mol
LogP4.29
Rot. Bonds4

About 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-[6-(trifluoromethyl)-1H-indol-3-yl]benzimidazole-5-sulfonamide

3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-[6-(trifluoromethyl)-1H-indol-3-yl]benzimidazole-5-sulfonamide (PubChem CID 177185281) has the molecular formula C26H21F3N6O3S and a molecular weight of 554.55 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-[6-(trifluoromethyl)-1H-indol-3-yl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-[6-(trifluoromethyl)-1H-indol-3-yl]benzimidazole-5-sulfonamide
PubChem CID177185281
Molecular FormulaC26H21F3N6O3S
Molecular Weight554.55 g/mol
Exact Mass554.13
IUPAC Name3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-[6-(trifluoromethyl)-1H-indol-3-yl]benzimidazole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2nc(-c3c[nH]c4cc(C(F)(F)F)ccc34)n(-c3ccc4c(c3)n(C)c(=O)n4C)c2c1
InChIInChI=1S/C26H21F3N6O3S/c1-30-39(37,38)16-6-8-19-22(12-16)35(15-5-9-21-23(11-15)34(3)25(36)33(21)2)24(32-19)18-13-31-20-10-14(26(27,28)29)4-7-17(18)20/h4-13,30-31H,1-3H3
InChIKeyXOUZTPXVGFJEDY-UHFFFAOYSA-N
XLogP4.29
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.55
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-[6-(trifluoromethyl)-1H-indol-3-yl]benzimidazole-5-sulfonamide?
The IUPAC name of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-[6-(trifluoromethyl)-1H-indol-3-yl]benzimidazole-5-sulfonamide (CID 177185281) is 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-[6-(trifluoromethyl)-1H-indol-3-yl]benzimidazole-5-sulfonamide.
What is the SMILES notation for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-[6-(trifluoromethyl)-1H-indol-3-yl]benzimidazole-5-sulfonamide?
The canonical SMILES for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-[6-(trifluoromethyl)-1H-indol-3-yl]benzimidazole-5-sulfonamide is CNS(=O)(=O)c1ccc2nc(-c3c[nH]c4cc(C(F)(F)F)ccc34)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-[6-(trifluoromethyl)-1H-indol-3-yl]benzimidazole-5-sulfonamide?
The InChIKey is XOUZTPXVGFJEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O3S/c1-30-39(37,38)16-6-8-19-22(12-16)35(15-5-9-21-23(11-15)34(3)25(36)33(21)2)24(32-19)18-13-31-20-10-14(26(27,28)29)4-7-17(18)20/h4-13,30-31H,1-3H3.
What are the key properties of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-[6-(trifluoromethyl)-1H-indol-3-yl]benzimidazole-5-sulfonamide?
3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-[6-(trifluoromethyl)-1H-indol-3-yl]benzimidazole-5-sulfonamide has a molecular weight of 554.55 g/mol, XLogP of 4.29, 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-[6-(trifluoromethyl)-1H-indol-3-yl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 177185281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).