N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxy-3-(trifluoromethyl)benzenesulfonamide

C17H16F3N3O4S — CID 17234120

IUPACN-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxy-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O4S/c1-22-13-6-4-10(8-14(13)23(2)16(22)24)21-28(25,26)11-5-7-15(27-3)12(9-11)17(18,19)20/h4-9,21H,1-3H3
InChIKeyHIBKUHOLDOQUOP-UHFFFAOYSA-N
MW415.39 g/mol
LogP2.71
Rot. Bonds4

About N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxy-3-(trifluoromethyl)benzenesulfonamide

N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxy-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 17234120) has the molecular formula C17H16F3N3O4S and a molecular weight of 415.39 g/mol. Its IUPAC name is N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxy-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxy-3-(trifluoromethyl)benzenesulfonamide
PubChem CID17234120
Molecular FormulaC17H16F3N3O4S
Molecular Weight415.39 g/mol
Exact Mass415.08
IUPAC NameN-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxy-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O4S/c1-22-13-6-4-10(8-14(13)23(2)16(22)24)21-28(25,26)11-5-7-15(27-3)12(9-11)17(18,19)20/h4-9,21H,1-3H3
InChIKeyHIBKUHOLDOQUOP-UHFFFAOYSA-N
XLogP2.71
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxy-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxy-3-(trifluoromethyl)benzenesulfonamide (CID 17234120) is N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxy-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxy-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxy-3-(trifluoromethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1C(F)(F)F.
What is the InChIKey of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxy-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HIBKUHOLDOQUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4S/c1-22-13-6-4-10(8-14(13)23(2)16(22)24)21-28(25,26)11-5-7-15(27-3)12(9-11)17(18,19)20/h4-9,21H,1-3H3.
What are the key properties of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxy-3-(trifluoromethyl)benzenesulfonamide?
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxy-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 415.39 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxy-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 17234120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).