N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide

C21H17F3N6O2S — CID 121072899

IUPACN-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1nc(Nc2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)cc(-n2cccn2)n1
InChIInChI=1S/C21H17F3N6O2S/c1-14-26-19(13-20(27-14)30-11-3-10-25-30)28-16-6-8-17(9-7-16)29-33(31,32)18-5-2-4-15(12-18)21(22,23)24/h2-13,29H,1H3,(H,26,27,28)
InChIKeyMIBRXHOISULSME-UHFFFAOYSA-N
MW474.47 g/mol
LogP4.53
Rot. Bonds6

About N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide

N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 121072899) has the molecular formula C21H17F3N6O2S and a molecular weight of 474.47 g/mol. Its IUPAC name is N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID121072899
Molecular FormulaC21H17F3N6O2S
Molecular Weight474.47 g/mol
Exact Mass474.11
IUPAC NameN-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1nc(Nc2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)cc(-n2cccn2)n1
InChIInChI=1S/C21H17F3N6O2S/c1-14-26-19(13-20(27-14)30-11-3-10-25-30)28-16-6-8-17(9-7-16)29-33(31,32)18-5-2-4-15(12-18)21(22,23)24/h2-13,29H,1H3,(H,26,27,28)
InChIKeyMIBRXHOISULSME-UHFFFAOYSA-N
XLogP4.53
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 121072896
4-methoxy-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 121072880
1-ethyl-3,5-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]pyrazole-4-sulfonamide
CID 122290530
4-N-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)benzene-1,4-diamine
CID 99980122
3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 50747974
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122317343
3,5-difluoro-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122310247
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121032489
1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122290550
3-acetyl-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122291716
2,2-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide
CID 121072744
N-(3-fluorophenyl)-2-methyl-6-pyrazol-1-ylpyrimidin-4-amine
CID 796103

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 121072899) is N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1nc(Nc2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)cc(-n2cccn2)n1.
What is the InChIKey of N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MIBRXHOISULSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2S/c1-14-26-19(13-20(27-14)30-11-3-10-25-30)28-16-6-8-17(9-7-16)29-33(31,32)18-5-2-4-15(12-18)21(22,23)24/h2-13,29H,1H3,(H,26,27,28).
What are the key properties of N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 474.47 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 121072899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).