N-[2-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate

C27H23F3N3O5S- — CID 154562912

IUPACN-[2-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate
SMILESCCc1nc2cc(C(=O)C(F)(F)F)ccc2n1-c1ccc(CCN(C(=O)[O-])S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H24F3N3O5S/c1-3-24-31-22-16-19(25(34)27(28,29)30)8-13-23(22)33(24)20-9-6-18(7-10-20)14-15-32(26(35)36)39(37,38)21-11-4-17(2)5-12-21/h4-13,16H,3,14-15H2,1-2H3,(H,35,36)/p-1
InChIKeyGEGWVCKBKXXSGN-UHFFFAOYSA-M
MW558.56 g/mol
LogP4.22
Rot. Bonds8

About N-[2-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate

N-[2-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 154562912) has the molecular formula C27H23F3N3O5S- and a molecular weight of 558.56 g/mol. Its IUPAC name is N-[2-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound NameN-[2-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate
PubChem CID154562912
Molecular FormulaC27H23F3N3O5S-
Molecular Weight558.56 g/mol
Exact Mass558.13
IUPAC NameN-[2-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate
SMILESCCc1nc2cc(C(=O)C(F)(F)F)ccc2n1-c1ccc(CCN(C(=O)[O-])S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H24F3N3O5S/c1-3-24-31-22-16-19(25(34)27(28,29)30)8-13-23(22)33(24)20-9-6-18(7-10-20)14-15-32(26(35)36)39(37,38)21-11-4-17(2)5-12-21/h4-13,16H,3,14-15H2,1-2H3,(H,35,36)/p-1
InChIKeyGEGWVCKBKXXSGN-UHFFFAOYSA-M
XLogP4.22
TPSA112.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid
CID 67098967
1-[2-ethyl-1-(4-ethylphenyl)benzimidazol-5-yl]-2,2,2-trifluoroethanone
CID 173117261
5-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]pentanoic acid
CID 90820409
[1-[4-(5-acetyl-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropan-2-yl]-(4-methylphenyl)sulfonylcarbamic acid
CID 67099261
2-[4-(6-chloro-2-ethyl-5-sulfamoylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid
CID 67099465
N-[2-[4-[6-chloro-2-(3-oxo-3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 152754181
N-[2-[4-(2-butyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid
CID 86613469
N-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-N-(4-methylphenyl)sulfonylcarbamate
CID 152750662
1-(4-chlorophenyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 43140431
1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-1-methyl-3-(4-methylphenyl)sulfonylurea
CID 159363356
1-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-3-(4-methylphenyl)sulfonylurea
CID 67099098
2-[4-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid
CID 90764865

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of N-[2-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate (CID 154562912) is N-[2-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for N-[2-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for N-[2-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate is CCc1nc2cc(C(=O)C(F)(F)F)ccc2n1-c1ccc(CCN(C(=O)[O-])S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[2-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is GEGWVCKBKXXSGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24F3N3O5S/c1-3-24-31-22-16-19(25(34)27(28,29)30)8-13-23(22)33(24)20-9-6-18(7-10-20)14-15-32(26(35)36)39(37,38)21-11-4-17(2)5-12-21/h4-13,16H,3,14-15H2,1-2H3,(H,35,36)/p-1.
What are the key properties of N-[2-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate?
N-[2-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 558.56 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-ethyl-5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 154562912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).