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

C17H19ClN6O3S — CID 166535133

IUPAC4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC(C)(O)Cn1cc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2Cl)cn1
InChIInChI=1S/C17H19ClN6O3S/c1-17(2,25)10-24-9-11(7-21-24)15-14(18)8-20-16(23-15)22-12-3-5-13(6-4-12)28(19,26)27/h3-9,25H,10H2,1-2H3,(H2,19,26,27)(H,20,22,23)
InChIKeyUQBAFXYJLQVASL-UHFFFAOYSA-N
MW422.90 g/mol
LogP2.16
Rot. Bonds6

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

4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 166535133) has the molecular formula C17H19ClN6O3S and a molecular weight of 422.90 g/mol. Its IUPAC name is 4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID166535133
Molecular FormulaC17H19ClN6O3S
Molecular Weight422.90 g/mol
Exact Mass422.09
IUPAC Name4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC(C)(O)Cn1cc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2Cl)cn1
InChIInChI=1S/C17H19ClN6O3S/c1-17(2,25)10-24-9-11(7-21-24)15-14(18)8-20-16(23-15)22-12-3-5-13(6-4-12)28(19,26)27/h3-9,25H,10H2,1-2H3,(H2,19,26,27)(H,20,22,23)
InChIKeyUQBAFXYJLQVASL-UHFFFAOYSA-N
XLogP2.16
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.90
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-chloro-4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 170983168
3-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 166535084
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-chloroethyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
CID 177052583
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
N-cyclohexyl-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 177052010
1-[4-[2-chloro-5-(difluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 166535069
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
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
4-[[7-(5-chloro-2-methoxy-4-pyridinyl)quinazolin-2-yl]amino]benzenesulfonamide
CID 67102551

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 166535133) is 4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide is CC(C)(O)Cn1cc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2Cl)cn1.
What is the InChIKey of 4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is UQBAFXYJLQVASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O3S/c1-17(2,25)10-24-9-11(7-21-24)15-14(18)8-20-16(23-15)22-12-3-5-13(6-4-12)28(19,26)27/h3-9,25H,10H2,1-2H3,(H2,19,26,27)(H,20,22,23).
What are the key properties of 4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 422.90 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 166535133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).