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

C24H22FN5O3S — CID 27478724

IUPAC3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)n2)cc1
InChIInChI=1S/C24H22FN5O3S/c1-16-14-23(27-18-10-12-21(33-2)13-11-18)29-24(26-16)28-19-6-8-20(9-7-19)30-34(31,32)22-5-3-4-17(25)15-22/h3-15,30H,1-2H3,(H2,26,27,28,29)
InChIKeyUEEDHPABFBQAJY-UHFFFAOYSA-N
MW479.54 g/mol
LogP5.22
Rot. Bonds8

About 3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide

3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide (PubChem CID 27478724) has the molecular formula C24H22FN5O3S and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
PubChem CID27478724
Molecular FormulaC24H22FN5O3S
Molecular Weight479.54 g/mol
Exact Mass479.14
IUPAC Name3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)n2)cc1
InChIInChI=1S/C24H22FN5O3S/c1-16-14-23(27-18-10-12-21(33-2)13-11-18)29-24(26-16)28-19-6-8-20(9-7-19)30-34(31,32)22-5-3-4-17(25)15-22/h3-15,30H,1-2H3,(H2,26,27,28,29)
InChIKeyUEEDHPABFBQAJY-UHFFFAOYSA-N
XLogP5.22
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478634
3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 122287142
4-chloro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478598
4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27505841
3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 50747974
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide
CID 122287141
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122287164
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-1,2-dimethylimidazole-4-sulfonamide
CID 122287168
3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122294776
2-N-(3-fluorophenyl)-6-methyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112931850
3-fluoro-N-[4-methoxy-3-(4-methoxyphenoxy)phenyl]benzenesulfonamide
CID 24621918
5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 53048980

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide (CID 27478724) is 3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide is COc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)n2)cc1.
What is the InChIKey of 3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is UEEDHPABFBQAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3S/c1-16-14-23(27-18-10-12-21(33-2)13-11-18)29-24(26-16)28-19-6-8-20(9-7-19)30-34(31,32)22-5-3-4-17(25)15-22/h3-15,30H,1-2H3,(H2,26,27,28,29).
What are the key properties of 3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 479.54 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 27478724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).