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

C16H12Cl2F3N3O3S — CID 24906057

IUPAC1-(3,4-dichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one
SMILESO=C1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2F3N3O3S/c17-12-4-3-10(8-13(12)18)28(26,27)24-7-6-23(9-14(24)25)15-11(16(19,20)21)2-1-5-22-15/h1-5,8H,6-7,9H2
InChIKeyBPMGMDWYDUIDCS-UHFFFAOYSA-N
MW454.26 g/mol
LogP3.44
Rot. Bonds3

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

1-(3,4-dichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one (PubChem CID 24906057) has the molecular formula C16H12Cl2F3N3O3S and a molecular weight of 454.26 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one
PubChem CID24906057
Molecular FormulaC16H12Cl2F3N3O3S
Molecular Weight454.26 g/mol
Exact Mass452.99
IUPAC Name1-(3,4-dichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one
SMILESO=C1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2F3N3O3S/c17-12-4-3-10(8-13(12)18)28(26,27)24-7-6-23(9-14(24)25)15-11(16(19,20)21)2-1-5-22-15/h1-5,8H,6-7,9H2
InChIKeyBPMGMDWYDUIDCS-UHFFFAOYSA-N
XLogP3.44
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
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 ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one?
The IUPAC name of 1-(3,4-dichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one (CID 24906057) is 1-(3,4-dichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one is O=C1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one?
The InChIKey is BPMGMDWYDUIDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3N3O3S/c17-12-4-3-10(8-13(12)18)28(26,27)24-7-6-23(9-14(24)25)15-11(16(19,20)21)2-1-5-22-15/h1-5,8H,6-7,9H2.
What are the key properties of 1-(3,4-dichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one?
1-(3,4-dichlorophenyl)sulfonyl-4-[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 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-2-one is sourced from PubChem (CID 24906057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).