5-chloro-2-(1-chloroethyl)-1-(1-methylsulfonylpropan-2-yl)benzimidazole

C13H16Cl2N2O2S — CID 64642268

IUPAC5-chloro-2-(1-chloroethyl)-1-(1-methylsulfonylpropan-2-yl)benzimidazole
SMILESCC(Cl)c1nc2cc(Cl)ccc2n1C(C)CS(C)(=O)=O
InChIInChI=1S/C13H16Cl2N2O2S/c1-8(7-20(3,18)19)17-12-5-4-10(15)6-11(12)16-13(17)9(2)14/h4-6,8-9H,7H2,1-3H3
InChIKeyVCJFJQJLOAAQIU-UHFFFAOYSA-N
MW335.26 g/mol
LogP3.60
Rot. Bonds4

About 5-chloro-2-(1-chloroethyl)-1-(1-methylsulfonylpropan-2-yl)benzimidazole

5-chloro-2-(1-chloroethyl)-1-(1-methylsulfonylpropan-2-yl)benzimidazole (PubChem CID 64642268) has the molecular formula C13H16Cl2N2O2S and a molecular weight of 335.26 g/mol. Its IUPAC name is 5-chloro-2-(1-chloroethyl)-1-(1-methylsulfonylpropan-2-yl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(1-chloroethyl)-1-(1-methylsulfonylpropan-2-yl)benzimidazole
PubChem CID64642268
Molecular FormulaC13H16Cl2N2O2S
Molecular Weight335.26 g/mol
Exact Mass334.03
IUPAC Name5-chloro-2-(1-chloroethyl)-1-(1-methylsulfonylpropan-2-yl)benzimidazole
SMILESCC(Cl)c1nc2cc(Cl)ccc2n1C(C)CS(C)(=O)=O
InChIInChI=1S/C13H16Cl2N2O2S/c1-8(7-20(3,18)19)17-12-5-4-10(15)6-11(12)16-13(17)9(2)14/h4-6,8-9H,7H2,1-3H3
InChIKeyVCJFJQJLOAAQIU-UHFFFAOYSA-N
XLogP3.60
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-chloroethyl)-1-(1-methylsulfonylpropan-2-yl)benzimidazole?
The IUPAC name of 5-chloro-2-(1-chloroethyl)-1-(1-methylsulfonylpropan-2-yl)benzimidazole (CID 64642268) is 5-chloro-2-(1-chloroethyl)-1-(1-methylsulfonylpropan-2-yl)benzimidazole.
What is the SMILES notation for 5-chloro-2-(1-chloroethyl)-1-(1-methylsulfonylpropan-2-yl)benzimidazole?
The canonical SMILES for 5-chloro-2-(1-chloroethyl)-1-(1-methylsulfonylpropan-2-yl)benzimidazole is CC(Cl)c1nc2cc(Cl)ccc2n1C(C)CS(C)(=O)=O.
What is the InChIKey of 5-chloro-2-(1-chloroethyl)-1-(1-methylsulfonylpropan-2-yl)benzimidazole?
The InChIKey is VCJFJQJLOAAQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2S/c1-8(7-20(3,18)19)17-12-5-4-10(15)6-11(12)16-13(17)9(2)14/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 5-chloro-2-(1-chloroethyl)-1-(1-methylsulfonylpropan-2-yl)benzimidazole?
5-chloro-2-(1-chloroethyl)-1-(1-methylsulfonylpropan-2-yl)benzimidazole has a molecular weight of 335.26 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-chloroethyl)-1-(1-methylsulfonylpropan-2-yl)benzimidazole is sourced from PubChem (CID 64642268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).