N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide

C25H22F3N5O4S — CID 122287164

IUPACN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4ccccc4OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C25H22F3N5O4S/c1-16-15-23(30-17-11-13-20(36-2)14-12-17)32-24(29-16)31-18-7-9-19(10-8-18)33-38(34,35)22-6-4-3-5-21(22)37-25(26,27)28/h3-15,33H,1-2H3,(H2,29,30,31,32)
InChIKeyXLZOGLRGZPEWCZ-UHFFFAOYSA-N
MW545.54 g/mol
LogP5.98
Rot. Bonds9

About N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide

N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 122287164) has the molecular formula C25H22F3N5O4S and a molecular weight of 545.54 g/mol. Its IUPAC name is N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID122287164
Molecular FormulaC25H22F3N5O4S
Molecular Weight545.54 g/mol
Exact Mass545.13
IUPAC NameN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4ccccc4OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C25H22F3N5O4S/c1-16-15-23(30-17-11-13-20(36-2)14-12-17)32-24(29-16)31-18-7-9-19(10-8-18)33-38(34,35)22-6-4-3-5-21(22)37-25(26,27)28/h3-15,33H,1-2H3,(H2,29,30,31,32)
InChIKeyXLZOGLRGZPEWCZ-UHFFFAOYSA-N
XLogP5.98
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122296240
4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478634
N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122296035
3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478724
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide
CID 122287141
4-chloro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478598
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-1,2-dimethylimidazole-4-sulfonamide
CID 122287168
3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 122287142
5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 53048980
5-chloro-2-methoxy-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122296241
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 27536941
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122324764

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 122287164) is N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide is COc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4ccccc4OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is XLZOGLRGZPEWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O4S/c1-16-15-23(30-17-11-13-20(36-2)14-12-17)32-24(29-16)31-18-7-9-19(10-8-18)33-38(34,35)22-6-4-3-5-21(22)37-25(26,27)28/h3-15,33H,1-2H3,(H2,29,30,31,32).
What are the key properties of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 545.54 g/mol, XLogP of 5.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 122287164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).