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

C17H18Cl2N6O3S — CID 170983168

IUPAC3-chloro-4-[[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)cc3Cl)ncc2Cl)cn1
InChIInChI=1S/C17H18Cl2N6O3S/c1-17(2,26)9-25-8-10(6-22-25)15-13(19)7-21-16(24-15)23-14-4-3-11(5-12(14)18)29(20,27)28/h3-8,26H,9H2,1-2H3,(H2,20,27,28)(H,21,23,24)
InChIKeyVVBBBXIHICAABF-UHFFFAOYSA-N
MW457.34 g/mol
LogP2.81
Rot. Bonds6

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

3-chloro-4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 170983168) has the molecular formula C17H18Cl2N6O3S and a molecular weight of 457.34 g/mol. Its IUPAC name is 3-chloro-4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID170983168
Molecular FormulaC17H18Cl2N6O3S
Molecular Weight457.34 g/mol
Exact Mass456.05
IUPAC Name3-chloro-4-[[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)cc3Cl)ncc2Cl)cn1
InChIInChI=1S/C17H18Cl2N6O3S/c1-17(2,26)9-25-8-10(6-22-25)15-13(19)7-21-16(24-15)23-14-4-3-11(5-12(14)18)29(20,27)28/h3-8,26H,9H2,1-2H3,(H2,20,27,28)(H,21,23,24)
InChIKeyVVBBBXIHICAABF-UHFFFAOYSA-N
XLogP2.81
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 52.81
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-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 166535084
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
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
1-[4-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;ethane
CID 177052382
1-[4-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 177052201
4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-prop-2-ynoxycyclohexyl)benzenesulfonamide
CID 177052137

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-chloro-4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 170983168) is 3-chloro-4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-chloro-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)cc3Cl)ncc2Cl)cn1.
What is the InChIKey of 3-chloro-4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is VVBBBXIHICAABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N6O3S/c1-17(2,26)9-25-8-10(6-22-25)15-13(19)7-21-16(24-15)23-14-4-3-11(5-12(14)18)29(20,27)28/h3-8,26H,9H2,1-2H3,(H2,20,27,28)(H,21,23,24).
What are the key properties of 3-chloro-4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
3-chloro-4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 457.34 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 170983168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).