2-[(2-chlorophenyl)methylsulfonyl]-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone

C15H13Cl2F3N2O3S — CID 158923443

IUPAC2-[(2-chlorophenyl)methylsulfonyl]-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone
SMILESO=C(CS(=O)(=O)Cc1ccccc1Cl)c1ncn(CCC(F)(F)F)c1Cl
InChIInChI=1S/C15H13Cl2F3N2O3S/c16-11-4-2-1-3-10(11)7-26(24,25)8-12(23)13-14(17)22(9-21-13)6-5-15(18,19)20/h1-4,9H,5-8H2
InChIKeyJIDALTCSGGXMCF-UHFFFAOYSA-N
MW429.25 g/mol
LogP3.94
Rot. Bonds7

About 2-[(2-chlorophenyl)methylsulfonyl]-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone

2-[(2-chlorophenyl)methylsulfonyl]-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone (PubChem CID 158923443) has the molecular formula C15H13Cl2F3N2O3S and a molecular weight of 429.25 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfonyl]-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfonyl]-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone
PubChem CID158923443
Molecular FormulaC15H13Cl2F3N2O3S
Molecular Weight429.25 g/mol
Exact Mass428.00
IUPAC Name2-[(2-chlorophenyl)methylsulfonyl]-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone
SMILESO=C(CS(=O)(=O)Cc1ccccc1Cl)c1ncn(CCC(F)(F)F)c1Cl
InChIInChI=1S/C15H13Cl2F3N2O3S/c16-11-4-2-1-3-10(11)7-26(24,25)8-12(23)13-14(17)22(9-21-13)6-5-15(18,19)20/h1-4,9H,5-8H2
InChIKeyJIDALTCSGGXMCF-UHFFFAOYSA-N
XLogP3.94
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.25
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfonyl]-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfonyl]-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone (CID 158923443) is 2-[(2-chlorophenyl)methylsulfonyl]-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfonyl]-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfonyl]-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone is O=C(CS(=O)(=O)Cc1ccccc1Cl)c1ncn(CCC(F)(F)F)c1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfonyl]-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone?
The InChIKey is JIDALTCSGGXMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F3N2O3S/c16-11-4-2-1-3-10(11)7-26(24,25)8-12(23)13-14(17)22(9-21-13)6-5-15(18,19)20/h1-4,9H,5-8H2.
What are the key properties of 2-[(2-chlorophenyl)methylsulfonyl]-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone?
2-[(2-chlorophenyl)methylsulfonyl]-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone has a molecular weight of 429.25 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfonyl]-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone is sourced from PubChem (CID 158923443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).