5-chloro-2-[(3-ethylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole

C22H24ClN3O4S2 — CID 72949975

IUPAC5-chloro-2-[(3-ethylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole
SMILESCCS(=O)(=O)c1cn(Cc2nc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2ccccc12
InChIInChI=1S/C22H24ClN3O4S2/c1-3-32(29,30)21-14-25(19-8-5-4-7-17(19)21)15-22-24-18-13-16(23)9-10-20(18)26(22)11-6-12-31(2,27)28/h4-5,7-10,13-14H,3,6,11-12,15H2,1-2H3
InChIKeyOKMLKPZWOJBRQA-UHFFFAOYSA-N
MW494.04 g/mol
LogP3.92
Rot. Bonds8

About 5-chloro-2-[(3-ethylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole

5-chloro-2-[(3-ethylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole (PubChem CID 72949975) has the molecular formula C22H24ClN3O4S2 and a molecular weight of 494.04 g/mol. Its IUPAC name is 5-chloro-2-[(3-ethylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-[(3-ethylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole
PubChem CID72949975
Molecular FormulaC22H24ClN3O4S2
Molecular Weight494.04 g/mol
Exact Mass493.09
IUPAC Name5-chloro-2-[(3-ethylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole
SMILESCCS(=O)(=O)c1cn(Cc2nc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2ccccc12
InChIInChI=1S/C22H24ClN3O4S2/c1-3-32(29,30)21-14-25(19-8-5-4-7-17(19)21)15-22-24-18-13-16(23)9-10-20(18)26(22)11-6-12-31(2,27)28/h4-5,7-10,13-14H,3,6,11-12,15H2,1-2H3
InChIKeyOKMLKPZWOJBRQA-UHFFFAOYSA-N
XLogP3.92
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3-ethylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole?
The IUPAC name of 5-chloro-2-[(3-ethylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole (CID 72949975) is 5-chloro-2-[(3-ethylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole.
What is the SMILES notation for 5-chloro-2-[(3-ethylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole?
The canonical SMILES for 5-chloro-2-[(3-ethylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole is CCS(=O)(=O)c1cn(Cc2nc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2ccccc12.
What is the InChIKey of 5-chloro-2-[(3-ethylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole?
The InChIKey is OKMLKPZWOJBRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S2/c1-3-32(29,30)21-14-25(19-8-5-4-7-17(19)21)15-22-24-18-13-16(23)9-10-20(18)26(22)11-6-12-31(2,27)28/h4-5,7-10,13-14H,3,6,11-12,15H2,1-2H3.
What are the key properties of 5-chloro-2-[(3-ethylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole?
5-chloro-2-[(3-ethylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole has a molecular weight of 494.04 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-ethylsulfonylindol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole is sourced from PubChem (CID 72949975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).