3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonic acid

C18H14F3N3O3S — CID 90042112

IUPAC3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)O)c2)c1
InChIInChI=1S/C18H14F3N3O3S/c1-11-7-13(12-3-2-4-15(10-12)28(25,26)27)9-14(8-11)23-17-22-6-5-16(24-17)18(19,20)21/h2-10H,1H3,(H,22,23,24)(H,25,26,27)
InChIKeyAJUPERZFUKNNAW-UHFFFAOYSA-N
MW409.39 g/mol
LogP4.46
Rot. Bonds4

About 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonic acid

3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonic acid (PubChem CID 90042112) has the molecular formula C18H14F3N3O3S and a molecular weight of 409.39 g/mol. Its IUPAC name is 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonic acid
PubChem CID90042112
Molecular FormulaC18H14F3N3O3S
Molecular Weight409.39 g/mol
Exact Mass409.07
IUPAC Name3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)O)c2)c1
InChIInChI=1S/C18H14F3N3O3S/c1-11-7-13(12-3-2-4-15(10-12)28(25,26)27)9-14(8-11)23-17-22-6-5-16(24-17)18(19,20)21/h2-10H,1H3,(H,22,23,24)(H,25,26,27)
InChIKeyAJUPERZFUKNNAW-UHFFFAOYSA-N
XLogP4.46
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
N-phenyl-pyrimidin-4-amine derivative 1
CID 74763288
N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 156015222
N-(3-benzylphenyl)-2,2,2-trifluoro-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
CID 11704482
N-[3-[4-(4-fluoroanilino)pyrimidin-5-yl]phenyl]methanesulfonamide
CID 3233044
N-[3-[4-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 3234829
N-[3-[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 3234915
4-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;sulfuric acid
CID 14347003
{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-yl}-(4-trifluoromethyl-phenyl)-amine
CID 44353890
(3,4-Difluoro-phenyl)-{4-[4-(piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-yl}-amine
CID 44354009
4-(4-(4-(Methylsulfonamido)phenyl)pyrimidin-2-ylamino)benzenesulfonamide
CID 44627581
4-(4-fluorophenyl)-5-(4-(methylsulfonyl)phenyl)-N-phenylpyrimidin-2-amine
CID 45268625

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonic acid?
The IUPAC name of 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonic acid (CID 90042112) is 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonic acid.
What is the SMILES notation for 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonic acid?
The canonical SMILES for 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)O)c2)c1.
What is the InChIKey of 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonic acid?
The InChIKey is AJUPERZFUKNNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S/c1-11-7-13(12-3-2-4-15(10-12)28(25,26)27)9-14(8-11)23-17-22-6-5-16(24-17)18(19,20)21/h2-10H,1H3,(H,22,23,24)(H,25,26,27).
What are the key properties of 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonic acid?
3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonic acid has a molecular weight of 409.39 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonic acid is sourced from PubChem (CID 90042112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).