2-[(4-chlorophenyl)methylsulfonyl]-1-methylbenzimidazole

C15H13ClN2O2S — CID 749163

IUPAC2-[(4-chlorophenyl)methylsulfonyl]-1-methylbenzimidazole
SMILESCn1c(S(=O)(=O)Cc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C15H13ClN2O2S/c1-18-14-5-3-2-4-13(14)17-15(18)21(19,20)10-11-6-8-12(16)9-7-11/h2-9H,10H2,1H3
InChIKeyDVXRXQNXTPTJQU-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.20
Rot. Bonds3

About 2-[(4-chlorophenyl)methylsulfonyl]-1-methylbenzimidazole

2-[(4-chlorophenyl)methylsulfonyl]-1-methylbenzimidazole (PubChem CID 749163) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfonyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfonyl]-1-methylbenzimidazole
PubChem CID749163
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name2-[(4-chlorophenyl)methylsulfonyl]-1-methylbenzimidazole
SMILESCn1c(S(=O)(=O)Cc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C15H13ClN2O2S/c1-18-14-5-3-2-4-13(14)17-15(18)21(19,20)10-11-6-8-12(16)9-7-11/h2-9H,10H2,1H3
InChIKeyDVXRXQNXTPTJQU-UHFFFAOYSA-N
XLogP3.20
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-1-methylbenzimidazole?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-1-methylbenzimidazole (CID 749163) is 2-[(4-chlorophenyl)methylsulfonyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfonyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfonyl]-1-methylbenzimidazole is Cn1c(S(=O)(=O)Cc2ccc(Cl)cc2)nc2ccccc21.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfonyl]-1-methylbenzimidazole?
The InChIKey is DVXRXQNXTPTJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c1-18-14-5-3-2-4-13(14)17-15(18)21(19,20)10-11-6-8-12(16)9-7-11/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfonyl]-1-methylbenzimidazole?
2-[(4-chlorophenyl)methylsulfonyl]-1-methylbenzimidazole has a molecular weight of 320.80 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfonyl]-1-methylbenzimidazole is sourced from PubChem (CID 749163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).