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

C21H21Cl2F3N2O3S — CID 24945717

IUPAC1-[4-(3,5-dichlorophenyl)sulfonyl-2,2-dimethylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCC1(C)CN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CCN1C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21Cl2F3N2O3S/c1-20(2)13-27(32(30,31)18-11-16(22)10-17(23)12-18)7-8-28(20)19(29)9-14-3-5-15(6-4-14)21(24,25)26/h3-6,10-12H,7-9,13H2,1-2H3
InChIKeyWSGXYIIAWSFSHE-UHFFFAOYSA-N
MW509.38 g/mol
LogP4.87
Rot. Bonds4

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

1-[4-(3,5-dichlorophenyl)sulfonyl-2,2-dimethylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 24945717) has the molecular formula C21H21Cl2F3N2O3S and a molecular weight of 509.38 g/mol. Its IUPAC name is 1-[4-(3,5-dichlorophenyl)sulfonyl-2,2-dimethylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3,5-dichlorophenyl)sulfonyl-2,2-dimethylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID24945717
Molecular FormulaC21H21Cl2F3N2O3S
Molecular Weight509.38 g/mol
Exact Mass508.06
IUPAC Name1-[4-(3,5-dichlorophenyl)sulfonyl-2,2-dimethylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCC1(C)CN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CCN1C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21Cl2F3N2O3S/c1-20(2)13-27(32(30,31)18-11-16(22)10-17(23)12-18)7-8-28(20)19(29)9-14-3-5-15(6-4-14)21(24,25)26/h3-6,10-12H,7-9,13H2,1-2H3
InChIKeyWSGXYIIAWSFSHE-UHFFFAOYSA-N
XLogP4.87
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.38
LogP ≤ 54.87
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-2,2-dimethylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-(3,5-dichlorophenyl)sulfonyl-2,2-dimethylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 24945717) is 1-[4-(3,5-dichlorophenyl)sulfonyl-2,2-dimethylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(3,5-dichlorophenyl)sulfonyl-2,2-dimethylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(3,5-dichlorophenyl)sulfonyl-2,2-dimethylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is CC1(C)CN(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-2,2-dimethylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is WSGXYIIAWSFSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F3N2O3S/c1-20(2)13-27(32(30,31)18-11-16(22)10-17(23)12-18)7-8-28(20)19(29)9-14-3-5-15(6-4-14)21(24,25)26/h3-6,10-12H,7-9,13H2,1-2H3.
What are the key properties of 1-[4-(3,5-dichlorophenyl)sulfonyl-2,2-dimethylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[4-(3,5-dichlorophenyl)sulfonyl-2,2-dimethylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 509.38 g/mol, XLogP of 4.87, 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-2,2-dimethylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 24945717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).