2-[4-(2-ethyl-5-methyl-4-phenylimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate

C28H29N3O4S — CID 91159372

IUPAC2-[4-(2-ethyl-5-methyl-4-phenylimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
SMILESCCc1nc(-c2ccccc2)c(C)n1-c1ccc(CCOC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H29N3O4S/c1-4-26-29-27(23-8-6-5-7-9-23)21(3)31(26)24-14-12-22(13-15-24)18-19-35-28(32)30-36(33,34)25-16-10-20(2)11-17-25/h5-17H,4,18-19H2,1-3H3,(H,30,32)
InChIKeyITZYATPZVMHOHY-UHFFFAOYSA-N
MW503.62 g/mol
LogP5.38
Rot. Bonds8

About 2-[4-(2-ethyl-5-methyl-4-phenylimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate

2-[4-(2-ethyl-5-methyl-4-phenylimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 91159372) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is 2-[4-(2-ethyl-5-methyl-4-phenylimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name2-[4-(2-ethyl-5-methyl-4-phenylimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
PubChem CID91159372
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Name2-[4-(2-ethyl-5-methyl-4-phenylimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
SMILESCCc1nc(-c2ccccc2)c(C)n1-c1ccc(CCOC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H29N3O4S/c1-4-26-29-27(23-8-6-5-7-9-23)21(3)31(26)24-14-12-22(13-15-24)18-19-35-28(32)30-36(33,34)25-16-10-20(2)11-17-25/h5-17H,4,18-19H2,1-3H3,(H,30,32)
InChIKeyITZYATPZVMHOHY-UHFFFAOYSA-N
XLogP5.38
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-ethyl-5-methoxy-4-methylbenzimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid
CID 162320132
2-[4-[6-chloro-2-ethyl-5-(methoxymethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 21300433
2-[4-[4-(3-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 10196161
2-[4-(3-butyl-5-methylpyrazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 90775429
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-(1,5-dimethylpyrazol-3-yl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 86585628
CID 172781519
CID 172781519
1-[2-[4-(2-ethyl-5,7-dimethyl-4H-imidazo[4,5-c]pyridin-3-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea
CID 69084685
2-[(4-methylphenoxy)carbonylamino]ethyl N-[4-(2-chloroethyl)phenyl]sulfonylcarbamate
CID 71675505
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
CID 159246045
CID 159246045
2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate
CID 101122672

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethyl-5-methyl-4-phenylimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of 2-[4-(2-ethyl-5-methyl-4-phenylimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate (CID 91159372) is 2-[4-(2-ethyl-5-methyl-4-phenylimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for 2-[4-(2-ethyl-5-methyl-4-phenylimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for 2-[4-(2-ethyl-5-methyl-4-phenylimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate is CCc1nc(-c2ccccc2)c(C)n1-c1ccc(CCOC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[4-(2-ethyl-5-methyl-4-phenylimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is ITZYATPZVMHOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-4-26-29-27(23-8-6-5-7-9-23)21(3)31(26)24-14-12-22(13-15-24)18-19-35-28(32)30-36(33,34)25-16-10-20(2)11-17-25/h5-17H,4,18-19H2,1-3H3,(H,30,32).
What are the key properties of 2-[4-(2-ethyl-5-methyl-4-phenylimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
2-[4-(2-ethyl-5-methyl-4-phenylimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 503.62 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethyl-5-methyl-4-phenylimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 91159372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).