2-[4-[6-chloro-2-pyridin-4-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate

C29H22ClF3N4O4S — CID 11700062

IUPAC2-[4-[6-chloro-2-pyridin-4-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)OCCc2ccc(-n3c(-c4ccncc4)nc4cc(C(F)(F)F)c(Cl)cc43)cc2)cc1
InChIInChI=1S/C29H22ClF3N4O4S/c1-18-2-8-22(9-3-18)42(39,40)36-28(38)41-15-12-19-4-6-21(7-5-19)37-26-17-24(30)23(29(31,32)33)16-25(26)35-27(37)20-10-13-34-14-11-20/h2-11,13-14,16-17H,12,15H2,1H3,(H,36,38)
InChIKeyRSQDGXWJQTWVSG-UHFFFAOYSA-N
MW615.03 g/mol
LogP6.73
Rot. Bonds7

About 2-[4-[6-chloro-2-pyridin-4-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate

2-[4-[6-chloro-2-pyridin-4-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 11700062) has the molecular formula C29H22ClF3N4O4S and a molecular weight of 615.03 g/mol. Its IUPAC name is 2-[4-[6-chloro-2-pyridin-4-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name2-[4-[6-chloro-2-pyridin-4-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
PubChem CID11700062
Molecular FormulaC29H22ClF3N4O4S
Molecular Weight615.03 g/mol
Exact Mass614.10
IUPAC Name2-[4-[6-chloro-2-pyridin-4-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)OCCc2ccc(-n3c(-c4ccncc4)nc4cc(C(F)(F)F)c(Cl)cc43)cc2)cc1
InChIInChI=1S/C29H22ClF3N4O4S/c1-18-2-8-22(9-3-18)42(39,40)36-28(38)41-15-12-19-4-6-21(7-5-19)37-26-17-24(30)23(29(31,32)33)16-25(26)35-27(37)20-10-13-34-14-11-20/h2-11,13-14,16-17H,12,15H2,1H3,(H,36,38)
InChIKeyRSQDGXWJQTWVSG-UHFFFAOYSA-N
XLogP6.73
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.03
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[6-chloro-2-(1,5-dimethylpyrazol-3-yl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 86585628
2-[4-[6-chloro-2-(3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid
CID 172735575
2-[4-[6-chloro-2-ethyl-5-(methoxymethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 21300433
N-[[2-[4-[6-chloro-2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethylamino]methyl]-4-methylbenzenesulfonamide
CID 87923696
2-[4-[2-amino-5-chloro-4-(trifluoromethyl)anilino]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 86611501
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-(2-ethyl-5-methyl-4-phenylimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 91159372
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-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-N-(4-methylphenyl)sulfonylcarbamate
CID 152750662
2-[4-(3-butyl-5-methylpyrazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 90775429
2-[4-(2-ethyl-5-methoxy-4-methylbenzimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid
CID 162320132
2-[4-[4-(3-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 10196161

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-chloro-2-pyridin-4-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of 2-[4-[6-chloro-2-pyridin-4-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate (CID 11700062) is 2-[4-[6-chloro-2-pyridin-4-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for 2-[4-[6-chloro-2-pyridin-4-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for 2-[4-[6-chloro-2-pyridin-4-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)NC(=O)OCCc2ccc(-n3c(-c4ccncc4)nc4cc(C(F)(F)F)c(Cl)cc43)cc2)cc1.
What is the InChIKey of 2-[4-[6-chloro-2-pyridin-4-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is RSQDGXWJQTWVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF3N4O4S/c1-18-2-8-22(9-3-18)42(39,40)36-28(38)41-15-12-19-4-6-21(7-5-19)37-26-17-24(30)23(29(31,32)33)16-25(26)35-27(37)20-10-13-34-14-11-20/h2-11,13-14,16-17H,12,15H2,1H3,(H,36,38).
What are the key properties of 2-[4-[6-chloro-2-pyridin-4-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
2-[4-[6-chloro-2-pyridin-4-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 615.03 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-chloro-2-pyridin-4-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 11700062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).