N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide

C25H22F3N5O3S — CID 122297638

IUPACN-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc3)nc(C)n2)cc1
InChIInChI=1S/C25H22F3N5O3S/c1-16-3-5-18(6-4-16)31-23-15-24(30-17(2)29-23)32-19-7-9-20(10-8-19)33-37(34,35)22-13-11-21(12-14-22)36-25(26,27)28/h3-15,33H,1-2H3,(H2,29,30,31,32)
InChIKeySVMMRBOZQFWCEL-UHFFFAOYSA-N
MW529.54 g/mol
LogP6.28
Rot. Bonds8

About N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 122297638) has the molecular formula C25H22F3N5O3S and a molecular weight of 529.54 g/mol. Its IUPAC name is N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID122297638
Molecular FormulaC25H22F3N5O3S
Molecular Weight529.54 g/mol
Exact Mass529.14
IUPAC NameN-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc3)nc(C)n2)cc1
InChIInChI=1S/C25H22F3N5O3S/c1-16-3-5-18(6-4-16)31-23-15-24(30-17(2)29-23)32-19-7-9-20(10-8-19)33-37(34,35)22-13-11-21(12-14-22)36-25(26,27)28/h3-15,33H,1-2H3,(H2,29,30,31,32)
InChIKeySVMMRBOZQFWCEL-UHFFFAOYSA-N
XLogP6.28
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide with MolForge

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Related Compounds

4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297616
3,4-dimethyl-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297613
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide
CID 122297886
3,4-dimethoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297617
4-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316681
3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 50747974
4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297837
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
CID 122324162
N-(4-ethylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154312
N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122310847
4-fluoro-2-methyl-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297852
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-iodobenzenesulfonamide
CID 122324445

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 122297638) is N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide is Cc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc3)nc(C)n2)cc1.
What is the InChIKey of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is SVMMRBOZQFWCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3S/c1-16-3-5-18(6-4-16)31-23-15-24(30-17(2)29-23)32-19-7-9-20(10-8-19)33-37(34,35)22-13-11-21(12-14-22)36-25(26,27)28/h3-15,33H,1-2H3,(H2,29,30,31,32).
What are the key properties of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 529.54 g/mol, XLogP of 6.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 122297638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).