1-(benzenesulfonyl)-2-[2-(2-chlorophenyl)ethyl]-6-prop-2-enylbenzimidazole

C24H21ClN2O2S — CID 140992536

IUPAC1-(benzenesulfonyl)-2-[2-(2-chlorophenyl)ethyl]-6-prop-2-enylbenzimidazole
SMILESC=CCc1ccc2nc(CCc3ccccc3Cl)n(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C24H21ClN2O2S/c1-2-8-18-13-15-22-23(17-18)27(30(28,29)20-10-4-3-5-11-20)24(26-22)16-14-19-9-6-7-12-21(19)25/h2-7,9-13,15,17H,1,8,14,16H2
InChIKeyZHFXXSKESORWEU-UHFFFAOYSA-N
MW436.96 g/mol
LogP5.44
Rot. Bonds7

About 1-(benzenesulfonyl)-2-[2-(2-chlorophenyl)ethyl]-6-prop-2-enylbenzimidazole

1-(benzenesulfonyl)-2-[2-(2-chlorophenyl)ethyl]-6-prop-2-enylbenzimidazole (PubChem CID 140992536) has the molecular formula C24H21ClN2O2S and a molecular weight of 436.96 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[2-(2-chlorophenyl)ethyl]-6-prop-2-enylbenzimidazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[2-(2-chlorophenyl)ethyl]-6-prop-2-enylbenzimidazole
PubChem CID140992536
Molecular FormulaC24H21ClN2O2S
Molecular Weight436.96 g/mol
Exact Mass436.10
IUPAC Name1-(benzenesulfonyl)-2-[2-(2-chlorophenyl)ethyl]-6-prop-2-enylbenzimidazole
SMILESC=CCc1ccc2nc(CCc3ccccc3Cl)n(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C24H21ClN2O2S/c1-2-8-18-13-15-22-23(17-18)27(30(28,29)20-10-4-3-5-11-20)24(26-22)16-14-19-9-6-7-12-21(19)25/h2-7,9-13,15,17H,1,8,14,16H2
InChIKeyZHFXXSKESORWEU-UHFFFAOYSA-N
XLogP5.44
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.96
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-1-(4-chlorophenyl)sulfonylbenzimidazole
CID 610174
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1-(benzenesulfonyl)-N-[(2-chlorophenyl)methyl]-2-methylbenzimidazol-5-amine
CID 46703171
1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole
CID 11589588
N-(benzenesulfonyl)-3-[3-[(2-chlorophenyl)methyl]-2-methylbenzimidazol-5-yl]propanamide
CID 18681167
2-[[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]methyl]isoindole-1,3-dione
CID 11846686
[2-butyl-3-[(2-chlorophenyl)methyl]benzimidazol-5-yl]methanol
CID 19094237
2-but-3-enyl-1-(2-methylphenyl)sulfonylbenzimidazole
CID 70347333
4-(2-benzylbenzimidazol-1-yl)sulfonylaniline
CID 23822189
2-[(2-chlorophenyl)methyl]-1-(2-phenylethyl)benzimidazole
CID 16995695
5,6-dichloro-1-(3-nitrophenyl)sulfonyl-2-propylbenzimidazole
CID 141108033
1-chloro-2-(2-phenylethyl)benzene
CID 21495838

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[2-(2-chlorophenyl)ethyl]-6-prop-2-enylbenzimidazole?
The IUPAC name of 1-(benzenesulfonyl)-2-[2-(2-chlorophenyl)ethyl]-6-prop-2-enylbenzimidazole (CID 140992536) is 1-(benzenesulfonyl)-2-[2-(2-chlorophenyl)ethyl]-6-prop-2-enylbenzimidazole.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[2-(2-chlorophenyl)ethyl]-6-prop-2-enylbenzimidazole?
The canonical SMILES for 1-(benzenesulfonyl)-2-[2-(2-chlorophenyl)ethyl]-6-prop-2-enylbenzimidazole is C=CCc1ccc2nc(CCc3ccccc3Cl)n(S(=O)(=O)c3ccccc3)c2c1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[2-(2-chlorophenyl)ethyl]-6-prop-2-enylbenzimidazole?
The InChIKey is ZHFXXSKESORWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2S/c1-2-8-18-13-15-22-23(17-18)27(30(28,29)20-10-4-3-5-11-20)24(26-22)16-14-19-9-6-7-12-21(19)25/h2-7,9-13,15,17H,1,8,14,16H2.
What are the key properties of 1-(benzenesulfonyl)-2-[2-(2-chlorophenyl)ethyl]-6-prop-2-enylbenzimidazole?
1-(benzenesulfonyl)-2-[2-(2-chlorophenyl)ethyl]-6-prop-2-enylbenzimidazole has a molecular weight of 436.96 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[2-(2-chlorophenyl)ethyl]-6-prop-2-enylbenzimidazole is sourced from PubChem (CID 140992536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).