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

C32H30F3N5O3S — CID 170417416

IUPAC2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCCCc1nc2cc(C(F)(F)F)ccc2n1Cc1cn(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c2ccccc12
InChIInChI=1S/C32H30F3N5O3S/c1-4-5-14-30-36-25-17-23(32(33,34)35)15-16-27(25)40(30)19-22-18-39(26-11-7-6-10-24(22)26)28-12-8-9-13-29(28)44(41,42)38-31-20(2)21(3)43-37-31/h6-13,15-18H,4-5,14,19H2,1-3H3,(H,37,38)
InChIKeyTVOHMENRSFFPDP-UHFFFAOYSA-N
MW621.69 g/mol
LogP7.80
Rot. Bonds9

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

2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 170417416) has the molecular formula C32H30F3N5O3S and a molecular weight of 621.69 g/mol. Its IUPAC name is 2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID170417416
Molecular FormulaC32H30F3N5O3S
Molecular Weight621.69 g/mol
Exact Mass621.20
IUPAC Name2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCCCc1nc2cc(C(F)(F)F)ccc2n1Cc1cn(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c2ccccc12
InChIInChI=1S/C32H30F3N5O3S/c1-4-5-14-30-36-25-17-23(32(33,34)35)15-16-27(25)40(30)19-22-18-39(26-11-7-6-10-24(22)26)28-12-8-9-13-29(28)44(41,42)38-31-20(2)21(3)43-37-31/h6-13,15-18H,4-5,14,19H2,1-3H3,(H,37,38)
InChIKeyTVOHMENRSFFPDP-UHFFFAOYSA-N
XLogP7.80
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.69
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]indol-3-yl]methyl]benzimidazole-5-carboxylic acid
CID 170417854
2-[3-[[2-butyl-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170417550
2-[3-[(2-butyl-6-chlorobenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170353621
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[5-(morpholin-4-ylmethyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenesulfonamide
CID 170413576
2-butyl-5-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]-3-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]indol-3-yl]methyl]-6-methylpyrimidin-4-one
CID 170592094
methyl 2-[2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]indol-3-yl]methyl]-4-methyl-6-oxopyrimidin-5-yl]acetate
CID 170592162
3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxamide
CID 69182547
2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]ethanamine
CID 46310801
4-[(2-butylbenzimidazol-1-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 19806375
2-[4-[[2-butyl-4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidin-1-yl]methyl]-2-methyl-1-benzofuran-7-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide;molecular hydrogen
CID 170592124
2-[4-[(3-butyl-1-cyclohexyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 167442636
2-(2-ethylsulfonylphenyl)-1-methyl-5-(trifluoromethyl)benzimidazole
CID 67984963

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The IUPAC name of 2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 170417416) is 2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is CCCCc1nc2cc(C(F)(F)F)ccc2n1Cc1cn(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c2ccccc12.
What is the InChIKey of 2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The InChIKey is TVOHMENRSFFPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O3S/c1-4-5-14-30-36-25-17-23(32(33,34)35)15-16-27(25)40(30)19-22-18-39(26-11-7-6-10-24(22)26)28-12-8-9-13-29(28)44(41,42)38-31-20(2)21(3)43-37-31/h6-13,15-18H,4-5,14,19H2,1-3H3,(H,37,38).
What are the key properties of 2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 621.69 g/mol, XLogP of 7.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 170417416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).