sulfanylmethyl 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetate

C23H20N2O4S2 — CID 118566470

IUPACsulfanylmethyl 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetate
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)OCS)cc2)cc1
InChIInChI=1S/C23H20N2O4S2/c1-31(27,28)20-9-4-17(5-10-20)18-6-11-22-21(13-18)24-14-25(22)19-7-2-16(3-8-19)12-23(26)29-15-30/h2-11,13-14,30H,12,15H2,1H3
InChIKeyBSMWCWDGKKLLQH-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.07
Rot. Bonds6

About sulfanylmethyl 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetate

sulfanylmethyl 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetate (PubChem CID 118566470) has the molecular formula C23H20N2O4S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is sulfanylmethyl 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetate.

Molecular Properties

Compound Namesulfanylmethyl 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetate
PubChem CID118566470
Molecular FormulaC23H20N2O4S2
Molecular Weight452.56 g/mol
Exact Mass452.09
IUPAC Namesulfanylmethyl 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetate
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)OCS)cc2)cc1
InChIInChI=1S/C23H20N2O4S2/c1-31(27,28)20-9-4-17(5-10-20)18-6-11-22-21(13-18)24-14-25(22)19-7-2-16(3-8-19)12-23(26)29-15-30/h2-11,13-14,30H,12,15H2,1H3
InChIKeyBSMWCWDGKKLLQH-UHFFFAOYSA-N
XLogP4.07
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetic acid
CID 118559156
ethyl 2-[4-(5-pyridin-4-ylbenzimidazol-1-yl)phenyl]acetate
CID 118559113
ethyl 2-[4-(5-bromobenzimidazol-1-yl)phenyl]acetate
CID 67021635
ethyl 2-[4-[5-(2H-pyrrol-4-yl)benzimidazol-1-yl]phenyl]acetate
CID 161354962
2-[4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetic acid
CID 118559083
6-(1,3-benzodioxol-5-yl)-1-(4-methylsulfonylphenyl)benzimidazole
CID 126669483
2-[4-[5-(2,4-dimethoxyphenyl)benzimidazol-1-yl]phenyl]acetic acid
CID 118559103
methyl 2-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetate
CID 54166249
methylsulfonyl 2-(4-methylsulfonylphenyl)acetate
CID 91440491
1-[1-[4-(aminomethyl)phenyl]benzimidazol-5-yl]-N-methylmethanamine oxide
CID 170038782
ethyl 1-phenylbenzimidazole-5-carboxylate
CID 175878732
N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-methylbenzenesulfonamide
CID 1097865

Frequently Asked Questions

What is the IUPAC name of sulfanylmethyl 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetate?
The IUPAC name of sulfanylmethyl 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetate (CID 118566470) is sulfanylmethyl 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetate.
What is the SMILES notation for sulfanylmethyl 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetate?
The canonical SMILES for sulfanylmethyl 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetate is CS(=O)(=O)c1ccc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)OCS)cc2)cc1.
What is the InChIKey of sulfanylmethyl 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetate?
The InChIKey is BSMWCWDGKKLLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S2/c1-31(27,28)20-9-4-17(5-10-20)18-6-11-22-21(13-18)24-14-25(22)19-7-2-16(3-8-19)12-23(26)29-15-30/h2-11,13-14,30H,12,15H2,1H3.
What are the key properties of sulfanylmethyl 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetate?
sulfanylmethyl 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetate has a molecular weight of 452.56 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanylmethyl 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetate is sourced from PubChem (CID 118566470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).