4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;piperidin-2-one

C22H23F3N4O3S — CID 139198061

IUPAC4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;piperidin-2-one
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.O=C1CCCCN1
InChIInChI=1S/C17H14F3N3O2S.C5H9NO/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;7-5-3-1-2-4-6-5/h2-10H,1H3,(H2,21,24,25);1-4H2,(H,6,7)
InChIKeyRZIUDZLNAJWQHO-UHFFFAOYSA-N
MW480.51 g/mol
LogP3.80
Rot. Bonds3

About 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;piperidin-2-one

4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;piperidin-2-one (PubChem CID 139198061) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;piperidin-2-one.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;piperidin-2-one
PubChem CID139198061
Molecular FormulaC22H23F3N4O3S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC Name4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;piperidin-2-one
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.O=C1CCCCN1
InChIInChI=1S/C17H14F3N3O2S.C5H9NO/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;7-5-3-1-2-4-6-5/h2-10H,1H3,(H2,21,24,25);1-4H2,(H,6,7)
InChIKeyRZIUDZLNAJWQHO-UHFFFAOYSA-N
XLogP3.80
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;piperidin-2-one?
The IUPAC name of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;piperidin-2-one (CID 139198061) is 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;piperidin-2-one.
What is the SMILES notation for 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;piperidin-2-one?
The canonical SMILES for 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;piperidin-2-one is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.O=C1CCCCN1.
What is the InChIKey of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;piperidin-2-one?
The InChIKey is RZIUDZLNAJWQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S.C5H9NO/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;7-5-3-1-2-4-6-5/h2-10H,1H3,(H2,21,24,25);1-4H2,(H,6,7).
What are the key properties of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;piperidin-2-one?
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;piperidin-2-one has a molecular weight of 480.51 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;piperidin-2-one is sourced from PubChem (CID 139198061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).