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

C24H22FN5O2S — CID 27505841

IUPAC4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESCc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)n2)cc1
InChIInChI=1S/C24H22FN5O2S/c1-16-3-7-19(8-4-16)27-23-15-17(2)26-24(29-23)28-20-9-11-21(12-10-20)30-33(31,32)22-13-5-18(25)6-14-22/h3-15,30H,1-2H3,(H2,26,27,28,29)
InChIKeyPRVPSAMRLNNVCR-UHFFFAOYSA-N
MW463.54 g/mol
LogP5.52
Rot. Bonds7

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

4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide (PubChem CID 27505841) has the molecular formula C24H22FN5O2S and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
PubChem CID27505841
Molecular FormulaC24H22FN5O2S
Molecular Weight463.54 g/mol
Exact Mass463.15
IUPAC Name4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESCc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)n2)cc1
InChIInChI=1S/C24H22FN5O2S/c1-16-3-7-19(8-4-16)27-23-15-17(2)26-24(29-23)28-20-9-11-21(12-10-20)30-33(31,32)22-13-5-18(25)6-14-22/h3-15,30H,1-2H3,(H2,26,27,28,29)
InChIKeyPRVPSAMRLNNVCR-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 4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide with MolForge

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Related Compounds

5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 53048980
4-fluoro-2-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 122286910
4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478634
4-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3,5-dinitrobenzenesulfonamide
CID 121032404
6-methyl-2-N,4-N-bis(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927319
4-chloro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478598
3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478724
5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
CID 122296217
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122296240
3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 122287142
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide
CID 50752358
5-chloro-2-methoxy-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122296241

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide (CID 27505841) is 4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide is Cc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)n2)cc1.
What is the InChIKey of 4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is PRVPSAMRLNNVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2S/c1-16-3-7-19(8-4-16)27-23-15-17(2)26-24(29-23)28-20-9-11-21(12-10-20)30-33(31,32)22-13-5-18(25)6-14-22/h3-15,30H,1-2H3,(H2,26,27,28,29).
What are the key properties of 4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-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 4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 27505841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).