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

C24H22FN5O2S — CID 50747974

IUPAC3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)nc(C)n2)cc1
InChIInChI=1S/C24H22FN5O2S/c1-16-6-8-19(9-7-16)28-23-15-24(27-17(2)26-23)29-20-10-12-21(13-11-20)30-33(31,32)22-5-3-4-18(25)14-22/h3-15,30H,1-2H3,(H2,26,27,28,29)
InChIKeyQPDLFRAPDVFFGF-UHFFFAOYSA-N
MW463.54 g/mol
LogP5.52
Rot. Bonds7

About 3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 50747974) has the molecular formula C24H22FN5O2S and a molecular weight of 463.54 g/mol. Its IUPAC name is 3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID50747974
Molecular FormulaC24H22FN5O2S
Molecular Weight463.54 g/mol
Exact Mass463.15
IUPAC Name3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)nc(C)n2)cc1
InChIInChI=1S/C24H22FN5O2S/c1-16-6-8-19(9-7-16)28-23-15-24(27-17(2)26-23)29-20-10-12-21(13-11-20)30-33(31,32)22-5-3-4-18(25)14-22/h3-15,30H,1-2H3,(H2,26,27,28,29)
InChIKeyQPDLFRAPDVFFGF-UHFFFAOYSA-N
XLogP5.52
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide with MolForge

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Related Compounds

3-fluoro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474858
3,4-dimethyl-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297613
4-fluoro-2-methyl-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297852
3,4-dimethoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297617
4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297837
3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478724
N-[4-(3-fluoroanilino)phenyl]-4-methylbenzenesulfonamide
CID 112988985
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide
CID 122297886
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122297638
4-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316681
4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297616
4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27505841

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 50747974) is 3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is Cc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)nc(C)n2)cc1.
What is the InChIKey of 3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is QPDLFRAPDVFFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2S/c1-16-6-8-19(9-7-16)28-23-15-24(27-17(2)26-23)29-20-10-12-21(13-11-20)30-33(31,32)22-5-3-4-18(25)14-22/h3-15,30H,1-2H3,(H2,26,27,28,29).
What are the key properties of 3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 463.54 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 50747974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).