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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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).