2-(4-chlorophenyl)-4-[(4-chlorophenyl)sulfanylmethyl]-1-(4-methylsulfonylphenyl)imidazole

C23H18Cl2N2O2S2 — CID 10576988

IUPAC2-(4-chlorophenyl)-4-[(4-chlorophenyl)sulfanylmethyl]-1-(4-methylsulfonylphenyl)imidazole
SMILESCS(=O)(=O)c1ccc(-n2cc(CSc3ccc(Cl)cc3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18Cl2N2O2S2/c1-31(28,29)22-12-8-20(9-13-22)27-14-19(15-30-21-10-6-18(25)7-11-21)26-23(27)16-2-4-17(24)5-3-16/h2-14H,15H2,1H3
InChIKeyPNCYQEPCKYNHPP-UHFFFAOYSA-N
MW489.45 g/mol
LogP6.54
Rot. Bonds6

About 2-(4-chlorophenyl)-4-[(4-chlorophenyl)sulfanylmethyl]-1-(4-methylsulfonylphenyl)imidazole

2-(4-chlorophenyl)-4-[(4-chlorophenyl)sulfanylmethyl]-1-(4-methylsulfonylphenyl)imidazole (PubChem CID 10576988) has the molecular formula C23H18Cl2N2O2S2 and a molecular weight of 489.45 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[(4-chlorophenyl)sulfanylmethyl]-1-(4-methylsulfonylphenyl)imidazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[(4-chlorophenyl)sulfanylmethyl]-1-(4-methylsulfonylphenyl)imidazole
PubChem CID10576988
Molecular FormulaC23H18Cl2N2O2S2
Molecular Weight489.45 g/mol
Exact Mass488.02
IUPAC Name2-(4-chlorophenyl)-4-[(4-chlorophenyl)sulfanylmethyl]-1-(4-methylsulfonylphenyl)imidazole
SMILESCS(=O)(=O)c1ccc(-n2cc(CSc3ccc(Cl)cc3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18Cl2N2O2S2/c1-31(28,29)22-12-8-20(9-13-22)27-14-19(15-30-21-10-6-18(25)7-11-21)26-23(27)16-2-4-17(24)5-3-16/h2-14H,15H2,1H3
InChIKeyPNCYQEPCKYNHPP-UHFFFAOYSA-N
XLogP6.54
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[(4-chlorophenyl)sulfanylmethyl]-1-(4-methylsulfonylphenyl)imidazole?
The IUPAC name of 2-(4-chlorophenyl)-4-[(4-chlorophenyl)sulfanylmethyl]-1-(4-methylsulfonylphenyl)imidazole (CID 10576988) is 2-(4-chlorophenyl)-4-[(4-chlorophenyl)sulfanylmethyl]-1-(4-methylsulfonylphenyl)imidazole.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[(4-chlorophenyl)sulfanylmethyl]-1-(4-methylsulfonylphenyl)imidazole?
The canonical SMILES for 2-(4-chlorophenyl)-4-[(4-chlorophenyl)sulfanylmethyl]-1-(4-methylsulfonylphenyl)imidazole is CS(=O)(=O)c1ccc(-n2cc(CSc3ccc(Cl)cc3)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[(4-chlorophenyl)sulfanylmethyl]-1-(4-methylsulfonylphenyl)imidazole?
The InChIKey is PNCYQEPCKYNHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O2S2/c1-31(28,29)22-12-8-20(9-13-22)27-14-19(15-30-21-10-6-18(25)7-11-21)26-23(27)16-2-4-17(24)5-3-16/h2-14H,15H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-4-[(4-chlorophenyl)sulfanylmethyl]-1-(4-methylsulfonylphenyl)imidazole?
2-(4-chlorophenyl)-4-[(4-chlorophenyl)sulfanylmethyl]-1-(4-methylsulfonylphenyl)imidazole has a molecular weight of 489.45 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[(4-chlorophenyl)sulfanylmethyl]-1-(4-methylsulfonylphenyl)imidazole is sourced from PubChem (CID 10576988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).