3-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide

C18H19F3N6O3S — CID 166535084

IUPAC3-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC(C)(O)Cn1cc(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C18H19F3N6O3S/c1-17(2,28)10-27-9-11(7-24-27)15-14(18(19,20)21)8-23-16(26-15)25-12-4-3-5-13(6-12)31(22,29)30/h3-9,28H,10H2,1-2H3,(H2,22,29,30)(H,23,25,26)
InChIKeyKTDDWKNWQMTMHJ-UHFFFAOYSA-N
MW456.45 g/mol
LogP2.52
Rot. Bonds6

About 3-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 166535084) has the molecular formula C18H19F3N6O3S and a molecular weight of 456.45 g/mol. Its IUPAC name is 3-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID166535084
Molecular FormulaC18H19F3N6O3S
Molecular Weight456.45 g/mol
Exact Mass456.12
IUPAC Name3-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC(C)(O)Cn1cc(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C18H19F3N6O3S/c1-17(2,28)10-27-9-11(7-24-27)15-14(18(19,20)21)8-23-16(26-15)25-12-4-3-5-13(6-12)31(22,29)30/h3-9,28H,10H2,1-2H3,(H2,22,29,30)(H,23,25,26)
InChIKeyKTDDWKNWQMTMHJ-UHFFFAOYSA-N
XLogP2.52
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 166535133
3-chloro-4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 170983168
N-(6-aminohexyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 177052015
N-(4-aminobutyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 177052169
N-(6-aminohexyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 177052014
1-[4-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;ethane
CID 177052382
N-cyclohexyl-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 177052010
N-(2-chloroethyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
CID 177052583
4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-prop-2-ynoxycyclohexyl)benzenesulfonamide
CID 177052137
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 177052233
3-fluoro-N-[(4-formylcyclohexyl)methylidene]-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 177052588
1-[4-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 177052201

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 166535084) is 3-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is CC(C)(O)Cn1cc(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C(F)(F)F)cn1.
What is the InChIKey of 3-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is KTDDWKNWQMTMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O3S/c1-17(2,28)10-27-9-11(7-24-27)15-14(18(19,20)21)8-23-16(26-15)25-12-4-3-5-13(6-12)31(22,29)30/h3-9,28H,10H2,1-2H3,(H2,22,29,30)(H,23,25,26).
What are the key properties of 3-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 456.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 166535084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).