4-[[[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide

C14H12ClF3N6O2S — CID 156555288

IUPAC4-[[[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2nc(Cl)nc3c2cnn3CC(F)(F)F)cc1
InChIInChI=1S/C14H12ClF3N6O2S/c15-13-22-11(10-6-21-24(12(10)23-13)7-14(16,17)18)20-5-8-1-3-9(4-2-8)27(19,25)26/h1-4,6H,5,7H2,(H2,19,25,26)(H,20,22,23)
InChIKeyHBAZAZOQWAOVLJ-UHFFFAOYSA-N
MW420.80 g/mol
LogP2.30
Rot. Bonds5

About 4-[[[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide

4-[[[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide (PubChem CID 156555288) has the molecular formula C14H12ClF3N6O2S and a molecular weight of 420.80 g/mol. Its IUPAC name is 4-[[[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
PubChem CID156555288
Molecular FormulaC14H12ClF3N6O2S
Molecular Weight420.80 g/mol
Exact Mass420.04
IUPAC Name4-[[[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2nc(Cl)nc3c2cnn3CC(F)(F)F)cc1
InChIInChI=1S/C14H12ClF3N6O2S/c15-13-22-11(10-6-21-24(12(10)23-13)7-14(16,17)18)20-5-8-1-3-9(4-2-8)27(19,25)26/h1-4,6H,5,7H2,(H2,19,25,26)(H,20,22,23)
InChIKeyHBAZAZOQWAOVLJ-UHFFFAOYSA-N
XLogP2.30
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.80
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(3,6-dichloro-1,2,4-triazin-5-yl)amino]methyl]benzenesulfonamide
CID 106192567
4-[[[6-(2-aminoethylsulfanyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 156539668
6-chloro-1-[(4-ethylphenyl)methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 166650677
4-[[(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide
CID 156539601
tert-butyl N-[2-[1-methyl-4-[(4-sulfamoylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylethyl]carbamate
CID 156539145
4-[[[6-chloro-3-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 156539557
4-[[[6-(diethylamino)-1-methylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]benzenesulfonamide
CID 156539103
4-[[(2-chloro-5-thiophen-2-ylpyrimidin-4-yl)amino]methyl]benzenesulfonamide
CID 58985681
4-[[[5-iodo-2-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 146271174
4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 106194577
4-[[(1-methyl-6-pyrrolidin-1-ylpyrazolo[5,4-b]pyridin-4-yl)amino]methyl]benzenesulfonamide
CID 156539257
3-[[4-chloro-6-[(4-sulfamoylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]propanoic acid
CID 56666269

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide (CID 156555288) is 4-[[[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CNc2nc(Cl)nc3c2cnn3CC(F)(F)F)cc1.
What is the InChIKey of 4-[[[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The InChIKey is HBAZAZOQWAOVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N6O2S/c15-13-22-11(10-6-21-24(12(10)23-13)7-14(16,17)18)20-5-8-1-3-9(4-2-8)27(19,25)26/h1-4,6H,5,7H2,(H2,19,25,26)(H,20,22,23).
What are the key properties of 4-[[[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
4-[[[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide has a molecular weight of 420.80 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 156555288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).