2-[4-(2-ethyl-5-methoxy-4-methylbenzimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid

C34H37N3O8S2 — CID 162320132

IUPAC2-[4-(2-ethyl-5-methoxy-4-methylbenzimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid
SMILESCCc1nc2c(C)c(OC)ccc2n1-c1ccc(CCOC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C27H29N3O5S.C7H8O3S/c1-5-25-28-26-19(3)24(34-4)15-14-23(26)30(25)21-10-8-20(9-11-21)16-17-35-27(31)29-36(32,33)22-12-6-18(2)7-13-22;1-6-2-4-7(5-3-6)11(8,9)10/h6-15H,5,16-17H2,1-4H3,(H,29,31);2-5H,1H3,(H,8,9,10)
InChIKeyUWQXCTXTHPRQMO-UHFFFAOYSA-N
MW679.82 g/mol
LogP6.11
Rot. Bonds9

About 2-[4-(2-ethyl-5-methoxy-4-methylbenzimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid

2-[4-(2-ethyl-5-methoxy-4-methylbenzimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid (PubChem CID 162320132) has the molecular formula C34H37N3O8S2 and a molecular weight of 679.82 g/mol. Its IUPAC name is 2-[4-(2-ethyl-5-methoxy-4-methylbenzimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[4-(2-ethyl-5-methoxy-4-methylbenzimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid
PubChem CID162320132
Molecular FormulaC34H37N3O8S2
Molecular Weight679.82 g/mol
Exact Mass679.20
IUPAC Name2-[4-(2-ethyl-5-methoxy-4-methylbenzimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid
SMILESCCc1nc2c(C)c(OC)ccc2n1-c1ccc(CCOC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C27H29N3O5S.C7H8O3S/c1-5-25-28-26-19(3)24(34-4)15-14-23(26)30(25)21-10-8-20(9-11-21)16-17-35-27(31)29-36(32,33)22-12-6-18(2)7-13-22;1-6-2-4-7(5-3-6)11(8,9)10/h6-15H,5,16-17H2,1-4H3,(H,29,31);2-5H,1H3,(H,8,9,10)
InChIKeyUWQXCTXTHPRQMO-UHFFFAOYSA-N
XLogP6.11
TPSA153.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.82
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-ethyl-5-methyl-4-phenylimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 91159372
2-[4-[6-chloro-2-ethyl-5-(methoxymethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 21300433
1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-1-methyl-3-(4-methylphenyl)sulfonylurea
CID 159363356
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-(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-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
butyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 132577582
1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(5-chloro-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]urea
CID 172814931
2-[(4-methylphenoxy)carbonylamino]ethyl N-[4-(2-chloroethyl)phenyl]sulfonylcarbamate
CID 71675505
2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate
CID 101122672

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethyl-5-methoxy-4-methylbenzimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid?
The IUPAC name of 2-[4-(2-ethyl-5-methoxy-4-methylbenzimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid (CID 162320132) is 2-[4-(2-ethyl-5-methoxy-4-methylbenzimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[4-(2-ethyl-5-methoxy-4-methylbenzimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[4-(2-ethyl-5-methoxy-4-methylbenzimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid is CCc1nc2c(C)c(OC)ccc2n1-c1ccc(CCOC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-[4-(2-ethyl-5-methoxy-4-methylbenzimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid?
The InChIKey is UWQXCTXTHPRQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S.C7H8O3S/c1-5-25-28-26-19(3)24(34-4)15-14-23(26)30(25)21-10-8-20(9-11-21)16-17-35-27(31)29-36(32,33)22-12-6-18(2)7-13-22;1-6-2-4-7(5-3-6)11(8,9)10/h6-15H,5,16-17H2,1-4H3,(H,29,31);2-5H,1H3,(H,8,9,10).
What are the key properties of 2-[4-(2-ethyl-5-methoxy-4-methylbenzimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid?
2-[4-(2-ethyl-5-methoxy-4-methylbenzimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid has a molecular weight of 679.82 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethyl-5-methoxy-4-methylbenzimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 162320132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).