N-(4-methoxyphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride

C20H18ClF3N6O3S — CID 162652739

IUPACN-(4-methoxyphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride
SMILESCOc1ccc(NS(=O)(=O)c2ccc(Nc3cc(C)nc4nc(C(F)(F)F)nn34)cc2)cc1.Cl
InChIInChI=1S/C20H17F3N6O3S.ClH/c1-12-11-17(29-19(24-12)26-18(27-29)20(21,22)23)25-13-5-9-16(10-6-13)33(30,31)28-14-3-7-15(32-2)8-4-14;/h3-11,25,28H,1-2H3;1H
InChIKeyYHLPZBDJBPVIQA-UHFFFAOYSA-N
MW514.92 g/mol
LogP4.43
Rot. Bonds6

About N-(4-methoxyphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride

N-(4-methoxyphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride (PubChem CID 162652739) has the molecular formula C20H18ClF3N6O3S and a molecular weight of 514.92 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride
PubChem CID162652739
Molecular FormulaC20H18ClF3N6O3S
Molecular Weight514.92 g/mol
Exact Mass514.08
IUPAC NameN-(4-methoxyphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride
SMILESCOc1ccc(NS(=O)(=O)c2ccc(Nc3cc(C)nc4nc(C(F)(F)F)nn34)cc2)cc1.Cl
InChIInChI=1S/C20H17F3N6O3S.ClH/c1-12-11-17(29-19(24-12)26-18(27-29)20(21,22)23)25-13-5-9-16(10-6-13)33(30,31)28-14-3-7-15(32-2)8-4-14;/h3-11,25,28H,1-2H3;1H
InChIKeyYHLPZBDJBPVIQA-UHFFFAOYSA-N
XLogP4.43
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.92
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride?
The IUPAC name of N-(4-methoxyphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride (CID 162652739) is N-(4-methoxyphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(4-methoxyphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-(4-methoxyphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride is COc1ccc(NS(=O)(=O)c2ccc(Nc3cc(C)nc4nc(C(F)(F)F)nn34)cc2)cc1.Cl.
What is the InChIKey of N-(4-methoxyphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride?
The InChIKey is YHLPZBDJBPVIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O3S.ClH/c1-12-11-17(29-19(24-12)26-18(27-29)20(21,22)23)25-13-5-9-16(10-6-13)33(30,31)28-14-3-7-15(32-2)8-4-14;/h3-11,25,28H,1-2H3;1H.
What are the key properties of N-(4-methoxyphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride?
N-(4-methoxyphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride has a molecular weight of 514.92 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 162652739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).