1-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C18H17ClF3N3O4S — CID 2082035

IUPAC1-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H17ClF3N3O4S/c19-14-2-4-15(5-3-14)30(28,29)25-9-7-23(8-10-25)17(27)12-24-11-13(18(20,21)22)1-6-16(24)26/h1-6,11H,7-10,12H2
InChIKeyAVIUPSCEUCKXME-UHFFFAOYSA-N
MW463.87 g/mol
LogP2.05
Rot. Bonds4

About 1-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

1-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 2082035) has the molecular formula C18H17ClF3N3O4S and a molecular weight of 463.87 g/mol. Its IUPAC name is 1-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID2082035
Molecular FormulaC18H17ClF3N3O4S
Molecular Weight463.87 g/mol
Exact Mass463.06
IUPAC Name1-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H17ClF3N3O4S/c19-14-2-4-15(5-3-14)30(28,29)25-9-7-23(8-10-25)17(27)12-24-11-13(18(20,21)22)1-6-16(24)26/h1-6,11H,7-10,12H2
InChIKeyAVIUPSCEUCKXME-UHFFFAOYSA-N
XLogP2.05
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 2082035) is 1-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is AVIUPSCEUCKXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O4S/c19-14-2-4-15(5-3-14)30(28,29)25-9-7-23(8-10-25)17(27)12-24-11-13(18(20,21)22)1-6-16(24)26/h1-6,11H,7-10,12H2.
What are the key properties of 1-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
1-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 463.87 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 2082035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).