methyl 2-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]acetate

C19H20N2O4S — CID 645527

IUPACmethyl 2-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1c(CCS(=O)(=O)c2ccc(C)cc2)nc2ccccc21
InChIInChI=1S/C19H20N2O4S/c1-14-7-9-15(10-8-14)26(23,24)12-11-18-20-16-5-3-4-6-17(16)21(18)13-19(22)25-2/h3-10H,11-13H2,1-2H3
InChIKeyALKHGYNLKRAHTF-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.53
Rot. Bonds6

About methyl 2-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]acetate

methyl 2-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]acetate (PubChem CID 645527) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is methyl 2-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]acetate
PubChem CID645527
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Namemethyl 2-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1c(CCS(=O)(=O)c2ccc(C)cc2)nc2ccccc21
InChIInChI=1S/C19H20N2O4S/c1-14-7-9-15(10-8-14)26(23,24)12-11-18-20-16-5-3-4-6-17(16)21(18)13-19(22)25-2/h3-10H,11-13H2,1-2H3
InChIKeyALKHGYNLKRAHTF-UHFFFAOYSA-N
XLogP2.53
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]acetate?
The IUPAC name of methyl 2-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]acetate (CID 645527) is methyl 2-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]acetate is COC(=O)Cn1c(CCS(=O)(=O)c2ccc(C)cc2)nc2ccccc21.
What is the InChIKey of methyl 2-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]acetate?
The InChIKey is ALKHGYNLKRAHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-14-7-9-15(10-8-14)26(23,24)12-11-18-20-16-5-3-4-6-17(16)21(18)13-19(22)25-2/h3-10H,11-13H2,1-2H3.
What are the key properties of methyl 2-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]acetate?
methyl 2-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]acetate has a molecular weight of 372.45 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(4-methylphenyl)sulfonylethyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 645527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).