2-[(6-chloro-1H-benzimidazol-2-yl)methylsulfonyl]-1-(4-fluoro-3-methylphenyl)ethanol

C17H16ClFN2O3S — CID 11222801

IUPAC2-[(6-chloro-1H-benzimidazol-2-yl)methylsulfonyl]-1-(4-fluoro-3-methylphenyl)ethanol
SMILESCc1cc(C(O)CS(=O)(=O)Cc2nc3ccc(Cl)cc3[nH]2)ccc1F
InChIInChI=1S/C17H16ClFN2O3S/c1-10-6-11(2-4-13(10)19)16(22)8-25(23,24)9-17-20-14-5-3-12(18)7-15(14)21-17/h2-7,16,22H,8-9H2,1H3,(H,20,21)
InChIKeyPKSKTBUOAMNEPK-UHFFFAOYSA-N
MW382.84 g/mol
LogP3.31
Rot. Bonds5

About 2-[(6-chloro-1H-benzimidazol-2-yl)methylsulfonyl]-1-(4-fluoro-3-methylphenyl)ethanol

2-[(6-chloro-1H-benzimidazol-2-yl)methylsulfonyl]-1-(4-fluoro-3-methylphenyl)ethanol (PubChem CID 11222801) has the molecular formula C17H16ClFN2O3S and a molecular weight of 382.84 g/mol. Its IUPAC name is 2-[(6-chloro-1H-benzimidazol-2-yl)methylsulfonyl]-1-(4-fluoro-3-methylphenyl)ethanol.

Molecular Properties

Compound Name2-[(6-chloro-1H-benzimidazol-2-yl)methylsulfonyl]-1-(4-fluoro-3-methylphenyl)ethanol
PubChem CID11222801
Molecular FormulaC17H16ClFN2O3S
Molecular Weight382.84 g/mol
Exact Mass382.06
IUPAC Name2-[(6-chloro-1H-benzimidazol-2-yl)methylsulfonyl]-1-(4-fluoro-3-methylphenyl)ethanol
SMILESCc1cc(C(O)CS(=O)(=O)Cc2nc3ccc(Cl)cc3[nH]2)ccc1F
InChIInChI=1S/C17H16ClFN2O3S/c1-10-6-11(2-4-13(10)19)16(22)8-25(23,24)9-17-20-14-5-3-12(18)7-15(14)21-17/h2-7,16,22H,8-9H2,1H3,(H,20,21)
InChIKeyPKSKTBUOAMNEPK-UHFFFAOYSA-N
XLogP3.31
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.84
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)methylsulfonyl]-1-(4-fluoro-3-methylphenyl)ethanol?
The IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)methylsulfonyl]-1-(4-fluoro-3-methylphenyl)ethanol (CID 11222801) is 2-[(6-chloro-1H-benzimidazol-2-yl)methylsulfonyl]-1-(4-fluoro-3-methylphenyl)ethanol.
What is the SMILES notation for 2-[(6-chloro-1H-benzimidazol-2-yl)methylsulfonyl]-1-(4-fluoro-3-methylphenyl)ethanol?
The canonical SMILES for 2-[(6-chloro-1H-benzimidazol-2-yl)methylsulfonyl]-1-(4-fluoro-3-methylphenyl)ethanol is Cc1cc(C(O)CS(=O)(=O)Cc2nc3ccc(Cl)cc3[nH]2)ccc1F.
What is the InChIKey of 2-[(6-chloro-1H-benzimidazol-2-yl)methylsulfonyl]-1-(4-fluoro-3-methylphenyl)ethanol?
The InChIKey is PKSKTBUOAMNEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O3S/c1-10-6-11(2-4-13(10)19)16(22)8-25(23,24)9-17-20-14-5-3-12(18)7-15(14)21-17/h2-7,16,22H,8-9H2,1H3,(H,20,21).
What are the key properties of 2-[(6-chloro-1H-benzimidazol-2-yl)methylsulfonyl]-1-(4-fluoro-3-methylphenyl)ethanol?
2-[(6-chloro-1H-benzimidazol-2-yl)methylsulfonyl]-1-(4-fluoro-3-methylphenyl)ethanol has a molecular weight of 382.84 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1H-benzimidazol-2-yl)methylsulfonyl]-1-(4-fluoro-3-methylphenyl)ethanol is sourced from PubChem (CID 11222801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).