1-[4-(3,5-dichlorophenyl)sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C20H19Cl2F3N2O3S — CID 68979934

IUPAC1-[4-(3,5-dichlorophenyl)sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCC1CN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CCN1C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19Cl2F3N2O3S/c1-13-12-26(31(29,30)18-10-16(21)9-17(22)11-18)6-7-27(13)19(28)8-14-2-4-15(5-3-14)20(23,24)25/h2-5,9-11,13H,6-8,12H2,1H3
InChIKeyPSYSSWIQVCZHIK-UHFFFAOYSA-N
MW495.35 g/mol
LogP4.48
Rot. Bonds4

About 1-[4-(3,5-dichlorophenyl)sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

1-[4-(3,5-dichlorophenyl)sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 68979934) has the molecular formula C20H19Cl2F3N2O3S and a molecular weight of 495.35 g/mol. Its IUPAC name is 1-[4-(3,5-dichlorophenyl)sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3,5-dichlorophenyl)sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID68979934
Molecular FormulaC20H19Cl2F3N2O3S
Molecular Weight495.35 g/mol
Exact Mass494.04
IUPAC Name1-[4-(3,5-dichlorophenyl)sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCC1CN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CCN1C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19Cl2F3N2O3S/c1-13-12-26(31(29,30)18-10-16(21)9-17(22)11-18)6-7-27(13)19(28)8-14-2-4-15(5-3-14)20(23,24)25/h2-5,9-11,13H,6-8,12H2,1H3
InChIKeyPSYSSWIQVCZHIK-UHFFFAOYSA-N
XLogP4.48
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.35
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dichlorophenyl)sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-(3,5-dichlorophenyl)sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 68979934) is 1-[4-(3,5-dichlorophenyl)sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(3,5-dichlorophenyl)sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(3,5-dichlorophenyl)sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is CC1CN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CCN1C(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(3,5-dichlorophenyl)sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is PSYSSWIQVCZHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F3N2O3S/c1-13-12-26(31(29,30)18-10-16(21)9-17(22)11-18)6-7-27(13)19(28)8-14-2-4-15(5-3-14)20(23,24)25/h2-5,9-11,13H,6-8,12H2,1H3.
What are the key properties of 1-[4-(3,5-dichlorophenyl)sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[4-(3,5-dichlorophenyl)sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 495.35 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dichlorophenyl)sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 68979934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).