4-(3,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one

C16H12Cl2F3N3O3S — CID 24906058

IUPAC4-(3,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ncccc1C(F)(F)F
InChIInChI=1S/C16H12Cl2F3N3O3S/c17-12-4-3-10(8-13(12)18)28(26,27)23-6-7-24(14(25)9-23)15-11(16(19,20)21)2-1-5-22-15/h1-5,8H,6-7,9H2
InChIKeyYFGFYDWUHHUDEH-UHFFFAOYSA-N
MW454.26 g/mol
LogP3.44
Rot. Bonds3

About 4-(3,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one

4-(3,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one (PubChem CID 24906058) has the molecular formula C16H12Cl2F3N3O3S and a molecular weight of 454.26 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one
PubChem CID24906058
Molecular FormulaC16H12Cl2F3N3O3S
Molecular Weight454.26 g/mol
Exact Mass452.99
IUPAC Name4-(3,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ncccc1C(F)(F)F
InChIInChI=1S/C16H12Cl2F3N3O3S/c17-12-4-3-10(8-13(12)18)28(26,27)23-6-7-24(14(25)9-23)15-11(16(19,20)21)2-1-5-22-15/h1-5,8H,6-7,9H2
InChIKeyYFGFYDWUHHUDEH-UHFFFAOYSA-N
XLogP3.44
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.26
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one?
The IUPAC name of 4-(3,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one (CID 24906058) is 4-(3,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one.
What is the SMILES notation for 4-(3,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one?
The canonical SMILES for 4-(3,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one is O=C1CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ncccc1C(F)(F)F.
What is the InChIKey of 4-(3,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one?
The InChIKey is YFGFYDWUHHUDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3N3O3S/c17-12-4-3-10(8-13(12)18)28(26,27)23-6-7-24(14(25)9-23)15-11(16(19,20)21)2-1-5-22-15/h1-5,8H,6-7,9H2.
What are the key properties of 4-(3,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one?
4-(3,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one has a molecular weight of 454.26 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one is sourced from PubChem (CID 24906058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).