N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide

C23H24F3N5O3S — CID 122296035

IUPACN-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCc1cc(Nc2ccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)cc2)nc(N2CCCCC2)n1
InChIInChI=1S/C23H24F3N5O3S/c1-16-15-21(29-22(27-16)31-13-5-2-6-14-31)28-17-9-11-18(12-10-17)30-35(32,33)20-8-4-3-7-19(20)34-23(24,25)26/h3-4,7-12,15,30H,2,5-6,13-14H2,1H3,(H,27,28,29)
InChIKeyPAARCZPIMUJGQP-UHFFFAOYSA-N
MW507.54 g/mol
LogP5.22
Rot. Bonds7

About N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide

N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 122296035) has the molecular formula C23H24F3N5O3S and a molecular weight of 507.54 g/mol. Its IUPAC name is N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID122296035
Molecular FormulaC23H24F3N5O3S
Molecular Weight507.54 g/mol
Exact Mass507.16
IUPAC NameN-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCc1cc(Nc2ccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)cc2)nc(N2CCCCC2)n1
InChIInChI=1S/C23H24F3N5O3S/c1-16-15-21(29-22(27-16)31-13-5-2-6-14-31)28-17-9-11-18(12-10-17)30-35(32,33)20-8-4-3-7-19(20)34-23(24,25)26/h3-4,7-12,15,30H,2,5-6,13-14H2,1H3,(H,27,28,29)
InChIKeyPAARCZPIMUJGQP-UHFFFAOYSA-N
XLogP5.22
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-methyl-N-(4-methylphenyl)-2-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidin-4-amine
CID 122346524
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122296240
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122287164
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 78836615
5-methoxy-2,4-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 53048209
N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 53048150
N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide
CID 122295692
N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 122296026
2-(difluoromethylsulfonyl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 122295917
3,5-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-1H-pyrazole-4-sulfonamide
CID 122295787
6-methyl-N-(4-piperidin-1-ylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909558
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122291969

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 122296035) is N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide is Cc1cc(Nc2ccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)cc2)nc(N2CCCCC2)n1.
What is the InChIKey of N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is PAARCZPIMUJGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3S/c1-16-15-21(29-22(27-16)31-13-5-2-6-14-31)28-17-9-11-18(12-10-17)30-35(32,33)20-8-4-3-7-19(20)34-23(24,25)26/h3-4,7-12,15,30H,2,5-6,13-14H2,1H3,(H,27,28,29).
What are the key properties of N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 507.54 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 122296035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).