1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C18H18F3N3O4S — CID 3000138

IUPAC1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H18F3N3O4S/c19-18(20,21)14-6-7-16(25)23(12-14)13-17(26)22-8-10-24(11-9-22)29(27,28)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2
InChIKeyRCUFOYSENDCYLU-UHFFFAOYSA-N
MW429.42 g/mol
LogP1.40
Rot. Bonds4

About 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 3000138) has the molecular formula C18H18F3N3O4S and a molecular weight of 429.42 g/mol. Its IUPAC name is 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID3000138
Molecular FormulaC18H18F3N3O4S
Molecular Weight429.42 g/mol
Exact Mass429.10
IUPAC Name1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H18F3N3O4S/c19-18(20,21)14-6-7-16(25)23(12-14)13-17(26)22-8-10-24(11-9-22)29(27,28)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2
InChIKeyRCUFOYSENDCYLU-UHFFFAOYSA-N
XLogP1.40
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 3000138) is 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is RCUFOYSENDCYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4S/c19-18(20,21)14-6-7-16(25)23(12-14)13-17(26)22-8-10-24(11-9-22)29(27,28)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2.
What are the key properties of 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 429.42 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 3000138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).