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

C27H28ClN3O5S — CID 21300433

IUPAC2-[4-[6-chloro-2-ethyl-5-(methoxymethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
SMILESCCc1nc2cc(COC)c(Cl)cc2n1-c1ccc(CCOC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H28ClN3O5S/c1-4-26-29-24-15-20(17-35-3)23(28)16-25(24)31(26)21-9-7-19(8-10-21)13-14-36-27(32)30-37(33,34)22-11-5-18(2)6-12-22/h5-12,15-16H,4,13-14,17H2,1-3H3,(H,30,32)
InChIKeyLXLDNRNPACVRDS-UHFFFAOYSA-N
MW542.06 g/mol
LogP5.35
Rot. Bonds9

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

2-[4-[6-chloro-2-ethyl-5-(methoxymethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 21300433) has the molecular formula C27H28ClN3O5S and a molecular weight of 542.06 g/mol. Its IUPAC name is 2-[4-[6-chloro-2-ethyl-5-(methoxymethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name2-[4-[6-chloro-2-ethyl-5-(methoxymethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
PubChem CID21300433
Molecular FormulaC27H28ClN3O5S
Molecular Weight542.06 g/mol
Exact Mass541.14
IUPAC Name2-[4-[6-chloro-2-ethyl-5-(methoxymethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
SMILESCCc1nc2cc(COC)c(Cl)cc2n1-c1ccc(CCOC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H28ClN3O5S/c1-4-26-29-24-15-20(17-35-3)23(28)16-25(24)31(26)21-9-7-19(8-10-21)13-14-36-27(32)30-37(33,34)22-11-5-18(2)6-12-22/h5-12,15-16H,4,13-14,17H2,1-3H3,(H,30,32)
InChIKeyLXLDNRNPACVRDS-UHFFFAOYSA-N
XLogP5.35
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.06
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[6-chloro-2-ethyl-5-(methoxymethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate 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-[4-[6-chloro-2-pyridin-4-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 11700062
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-(1,5-dimethylpyrazol-3-yl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 86585628
2-[4-(2-ethyl-5-methyl-4-phenylimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 91159372
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
1-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-3-(4-methylphenyl)sulfonylurea
CID 67099098
carbamoyl 2-[2-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]ethyl]-4-methylbenzenesulfonate
CID 87926671
2-[4-(6-chloro-2-ethyl-5-sulfamoylbenzimidazol-1-yl)phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid
CID 67099465
sodium [1-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoyl-methylamino]ethyl]phenyl]-6-chloro-2-ethylbenzimidazole-5-carbonyl]azanide
CID 172811648
2-[4-(3-butyl-5-methylpyrazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 90775429
1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-1-methyl-3-(4-methylphenyl)sulfonylurea
CID 159363356
N-[(2S)-1-[4-[6-chloro-2-ethyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]propan-2-yl]-N-(4-methylphenyl)sulfonylcarbamate
CID 152750662

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-chloro-2-ethyl-5-(methoxymethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of 2-[4-[6-chloro-2-ethyl-5-(methoxymethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate (CID 21300433) is 2-[4-[6-chloro-2-ethyl-5-(methoxymethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for 2-[4-[6-chloro-2-ethyl-5-(methoxymethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for 2-[4-[6-chloro-2-ethyl-5-(methoxymethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate is CCc1nc2cc(COC)c(Cl)cc2n1-c1ccc(CCOC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[4-[6-chloro-2-ethyl-5-(methoxymethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is LXLDNRNPACVRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O5S/c1-4-26-29-24-15-20(17-35-3)23(28)16-25(24)31(26)21-9-7-19(8-10-21)13-14-36-27(32)30-37(33,34)22-11-5-18(2)6-12-22/h5-12,15-16H,4,13-14,17H2,1-3H3,(H,30,32).
What are the key properties of 2-[4-[6-chloro-2-ethyl-5-(methoxymethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
2-[4-[6-chloro-2-ethyl-5-(methoxymethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 542.06 g/mol, XLogP of 5.35, 9 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-ethyl-5-(methoxymethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 21300433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).