2-but-3-enyl-1-(2-methylphenyl)sulfonylbenzimidazole

C18H18N2O2S — CID 70347333

IUPAC2-but-3-enyl-1-(2-methylphenyl)sulfonylbenzimidazole
SMILESC=CCCc1nc2ccccc2n1S(=O)(=O)c1ccccc1C
InChIInChI=1S/C18H18N2O2S/c1-3-4-13-18-19-15-10-6-7-11-16(15)20(18)23(21,22)17-12-8-5-9-14(17)2/h3,5-12H,1,4,13H2,2H3
InChIKeyLMDMHCIVLUZEJP-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.70
Rot. Bonds5

About 2-but-3-enyl-1-(2-methylphenyl)sulfonylbenzimidazole

2-but-3-enyl-1-(2-methylphenyl)sulfonylbenzimidazole (PubChem CID 70347333) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-but-3-enyl-1-(2-methylphenyl)sulfonylbenzimidazole.

Molecular Properties

Compound Name2-but-3-enyl-1-(2-methylphenyl)sulfonylbenzimidazole
PubChem CID70347333
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-but-3-enyl-1-(2-methylphenyl)sulfonylbenzimidazole
SMILESC=CCCc1nc2ccccc2n1S(=O)(=O)c1ccccc1C
InChIInChI=1S/C18H18N2O2S/c1-3-4-13-18-19-15-10-6-7-11-16(15)20(18)23(21,22)17-12-8-5-9-14(17)2/h3,5-12H,1,4,13H2,2H3
InChIKeyLMDMHCIVLUZEJP-UHFFFAOYSA-N
XLogP3.70
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.70
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

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CID 22200675
1-(2-methylphenyl)sulfonylindole
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1-(benzenesulfonyl)-2-methylbenzimidazole
CID 3468368
1-(2-methylphenyl)sulfonyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole
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2-(1-methylsulfonylbenzimidazol-2-yl)acetic acid
CID 35753617
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CID 16979071

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-1-(2-methylphenyl)sulfonylbenzimidazole?
The IUPAC name of 2-but-3-enyl-1-(2-methylphenyl)sulfonylbenzimidazole (CID 70347333) is 2-but-3-enyl-1-(2-methylphenyl)sulfonylbenzimidazole.
What is the SMILES notation for 2-but-3-enyl-1-(2-methylphenyl)sulfonylbenzimidazole?
The canonical SMILES for 2-but-3-enyl-1-(2-methylphenyl)sulfonylbenzimidazole is C=CCCc1nc2ccccc2n1S(=O)(=O)c1ccccc1C.
What is the InChIKey of 2-but-3-enyl-1-(2-methylphenyl)sulfonylbenzimidazole?
The InChIKey is LMDMHCIVLUZEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-3-4-13-18-19-15-10-6-7-11-16(15)20(18)23(21,22)17-12-8-5-9-14(17)2/h3,5-12H,1,4,13H2,2H3.
What are the key properties of 2-but-3-enyl-1-(2-methylphenyl)sulfonylbenzimidazole?
2-but-3-enyl-1-(2-methylphenyl)sulfonylbenzimidazole has a molecular weight of 326.42 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-1-(2-methylphenyl)sulfonylbenzimidazole is sourced from PubChem (CID 70347333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).