2-[4-[6-chloro-2-(1,5-dimethylpyrazol-3-yl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate

C29H25ClF3N5O4S — CID 86585628

IUPAC2-[4-[6-chloro-2-(1,5-dimethylpyrazol-3-yl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)OCCc2ccc(-n3c(-c4cc(C)n(C)n4)nc4cc(C(F)(F)F)c(Cl)cc43)cc2)cc1
InChIInChI=1S/C29H25ClF3N5O4S/c1-17-4-10-21(11-5-17)43(40,41)36-28(39)42-13-12-19-6-8-20(9-7-19)38-26-16-23(30)22(29(31,32)33)15-24(26)34-27(38)25-14-18(2)37(3)35-25/h4-11,14-16H,12-13H2,1-3H3,(H,36,39)
InChIKeyJRDIBGGJJOSXGV-UHFFFAOYSA-N
MW632.06 g/mol
LogP6.37
Rot. Bonds7

About 2-[4-[6-chloro-2-(1,5-dimethylpyrazol-3-yl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate

2-[4-[6-chloro-2-(1,5-dimethylpyrazol-3-yl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 86585628) has the molecular formula C29H25ClF3N5O4S and a molecular weight of 632.06 g/mol. Its IUPAC name is 2-[4-[6-chloro-2-(1,5-dimethylpyrazol-3-yl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name2-[4-[6-chloro-2-(1,5-dimethylpyrazol-3-yl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
PubChem CID86585628
Molecular FormulaC29H25ClF3N5O4S
Molecular Weight632.06 g/mol
Exact Mass631.13
IUPAC Name2-[4-[6-chloro-2-(1,5-dimethylpyrazol-3-yl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)OCCc2ccc(-n3c(-c4cc(C)n(C)n4)nc4cc(C(F)(F)F)c(Cl)cc43)cc2)cc1
InChIInChI=1S/C29H25ClF3N5O4S/c1-17-4-10-21(11-5-17)43(40,41)36-28(39)42-13-12-19-6-8-20(9-7-19)38-26-16-23(30)22(29(31,32)33)15-24(26)34-27(38)25-14-18(2)37(3)35-25/h4-11,14-16H,12-13H2,1-3H3,(H,36,39)
InChIKeyJRDIBGGJJOSXGV-UHFFFAOYSA-N
XLogP6.37
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.06
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[6-chloro-2-pyridin-4-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 11700062
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-[(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-[4-(3-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 10196161
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
2-[4-(2-ethyl-5-methoxy-4-methylbenzimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid
CID 162320132

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-chloro-2-(1,5-dimethylpyrazol-3-yl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of 2-[4-[6-chloro-2-(1,5-dimethylpyrazol-3-yl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate (CID 86585628) is 2-[4-[6-chloro-2-(1,5-dimethylpyrazol-3-yl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for 2-[4-[6-chloro-2-(1,5-dimethylpyrazol-3-yl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for 2-[4-[6-chloro-2-(1,5-dimethylpyrazol-3-yl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)NC(=O)OCCc2ccc(-n3c(-c4cc(C)n(C)n4)nc4cc(C(F)(F)F)c(Cl)cc43)cc2)cc1.
What is the InChIKey of 2-[4-[6-chloro-2-(1,5-dimethylpyrazol-3-yl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is JRDIBGGJJOSXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N5O4S/c1-17-4-10-21(11-5-17)43(40,41)36-28(39)42-13-12-19-6-8-20(9-7-19)38-26-16-23(30)22(29(31,32)33)15-24(26)34-27(38)25-14-18(2)37(3)35-25/h4-11,14-16H,12-13H2,1-3H3,(H,36,39).
What are the key properties of 2-[4-[6-chloro-2-(1,5-dimethylpyrazol-3-yl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
2-[4-[6-chloro-2-(1,5-dimethylpyrazol-3-yl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 632.06 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-chloro-2-(1,5-dimethylpyrazol-3-yl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 86585628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).