2-[4-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

C30H29F3N4O3S — CID 70696781

IUPAC2-[4-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCCCCc1nc2ccc(C(F)(F)F)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIInChI=1S/C30H29F3N4O3S/c1-4-5-10-28-34-25-16-15-23(30(31,32)33)17-26(25)37(28)18-21-11-13-22(14-12-21)24-8-6-7-9-27(24)41(38,39)36-29-19(2)20(3)35-40-29/h6-9,11-17,36H,4-5,10,18H2,1-3H3
InChIKeyBZQHFABDJBRUMK-UHFFFAOYSA-N
MW582.65 g/mol
LogP7.52
Rot. Bonds9

About 2-[4-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

2-[4-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 70696781) has the molecular formula C30H29F3N4O3S and a molecular weight of 582.65 g/mol. Its IUPAC name is 2-[4-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
PubChem CID70696781
Molecular FormulaC30H29F3N4O3S
Molecular Weight582.65 g/mol
Exact Mass582.19
IUPAC Name2-[4-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCCCCc1nc2ccc(C(F)(F)F)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIInChI=1S/C30H29F3N4O3S/c1-4-5-10-28-34-25-16-15-23(30(31,32)33)17-26(25)37(28)18-21-11-13-22(14-12-21)24-8-6-7-9-27(24)41(38,39)36-29-19(2)20(3)35-40-29/h6-9,11-17,36H,4-5,10,18H2,1-3H3
InChIKeyBZQHFABDJBRUMK-UHFFFAOYSA-N
XLogP7.52
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.65
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of 2-[4-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 70696781) is 2-[4-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2-[4-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2-[4-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is CCCCc1nc2ccc(C(F)(F)F)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1.
What is the InChIKey of 2-[4-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The InChIKey is BZQHFABDJBRUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O3S/c1-4-5-10-28-34-25-16-15-23(30(31,32)33)17-26(25)37(28)18-21-11-13-22(14-12-21)24-8-6-7-9-27(24)41(38,39)36-29-19(2)20(3)35-40-29/h6-9,11-17,36H,4-5,10,18H2,1-3H3.
What are the key properties of 2-[4-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
2-[4-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 582.65 g/mol, XLogP of 7.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 70696781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).