5-chloro-2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1-methylbenzimidazole

C16H13ClF2N2O2S2 — CID 112832338

IUPAC5-chloro-2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1-methylbenzimidazole
SMILESCn1c(SCc2ccc(S(=O)(=O)C(F)F)cc2)nc2cc(Cl)ccc21
InChIInChI=1S/C16H13ClF2N2O2S2/c1-21-14-7-4-11(17)8-13(14)20-16(21)24-9-10-2-5-12(6-3-10)25(22,23)15(18)19/h2-8,15H,9H2,1H3
InChIKeyQMEZIJWAFVVJRB-UHFFFAOYSA-N
MW402.88 g/mol
LogP4.52
Rot. Bonds5

About 5-chloro-2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1-methylbenzimidazole

5-chloro-2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1-methylbenzimidazole (PubChem CID 112832338) has the molecular formula C16H13ClF2N2O2S2 and a molecular weight of 402.88 g/mol. Its IUPAC name is 5-chloro-2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name5-chloro-2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1-methylbenzimidazole
PubChem CID112832338
Molecular FormulaC16H13ClF2N2O2S2
Molecular Weight402.88 g/mol
Exact Mass402.01
IUPAC Name5-chloro-2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1-methylbenzimidazole
SMILESCn1c(SCc2ccc(S(=O)(=O)C(F)F)cc2)nc2cc(Cl)ccc21
InChIInChI=1S/C16H13ClF2N2O2S2/c1-21-14-7-4-11(17)8-13(14)20-16(21)24-9-10-2-5-12(6-3-10)25(22,23)15(18)19/h2-8,15H,9H2,1H3
InChIKeyQMEZIJWAFVVJRB-UHFFFAOYSA-N
XLogP4.52
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 55772019
5-chloro-1-methyl-2-propan-2-ylsulfanylbenzimidazole
CID 52644652
N-tert-butyl-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 47046624
2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,6-dimethylphenyl)quinazolin-4-one
CID 112803030
2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 112802932
2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-(2-methylpropylcarbamoyl)acetamide
CID 47046616
2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 55772255
2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 30798918
3-[(4-chlorophenoxy)methyl]-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 112803000
1-methyl-2-[(4-methylphenyl)methylsulfanyl]benzimidazole
CID 47094789
N-(4-bromo-2-fluorophenyl)-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 52644614
(2S)-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylpropanenitrile
CID 129366732

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1-methylbenzimidazole?
The IUPAC name of 5-chloro-2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1-methylbenzimidazole (CID 112832338) is 5-chloro-2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1-methylbenzimidazole.
What is the SMILES notation for 5-chloro-2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1-methylbenzimidazole?
The canonical SMILES for 5-chloro-2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1-methylbenzimidazole is Cn1c(SCc2ccc(S(=O)(=O)C(F)F)cc2)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1-methylbenzimidazole?
The InChIKey is QMEZIJWAFVVJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N2O2S2/c1-21-14-7-4-11(17)8-13(14)20-16(21)24-9-10-2-5-12(6-3-10)25(22,23)15(18)19/h2-8,15H,9H2,1H3.
What are the key properties of 5-chloro-2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1-methylbenzimidazole?
5-chloro-2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1-methylbenzimidazole has a molecular weight of 402.88 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1-methylbenzimidazole is sourced from PubChem (CID 112832338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).