3-[[5-cyano-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide

C23H18N6O3S — CID 44532692

IUPAC3-[[5-cyano-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESN#Cc1cnc(Nc2ccc(Oc3ccccc3)cc2)nc1Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C23H18N6O3S/c24-14-16-15-26-23(29-22(16)27-18-5-4-8-21(13-18)33(25,30)31)28-17-9-11-20(12-10-17)32-19-6-2-1-3-7-19/h1-13,15H,(H2,25,30,31)(H2,26,27,28,29)
InChIKeyCXTSDZHXLJKYFE-UHFFFAOYSA-N
MW458.50 g/mol
LogP4.28
Rot. Bonds7

About 3-[[5-cyano-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide

3-[[5-cyano-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 44532692) has the molecular formula C23H18N6O3S and a molecular weight of 458.50 g/mol. Its IUPAC name is 3-[[5-cyano-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-cyano-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID44532692
Molecular FormulaC23H18N6O3S
Molecular Weight458.50 g/mol
Exact Mass458.12
IUPAC Name3-[[5-cyano-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESN#Cc1cnc(Nc2ccc(Oc3ccccc3)cc2)nc1Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C23H18N6O3S/c24-14-16-15-26-23(29-22(16)27-18-5-4-8-21(13-18)33(25,30)31)28-17-9-11-20(12-10-17)32-19-6-2-1-3-7-19/h1-13,15H,(H2,25,30,31)(H2,26,27,28,29)
InChIKeyCXTSDZHXLJKYFE-UHFFFAOYSA-N
XLogP4.28
TPSA143.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Fedratinib
CID 16722836
R-348
CID 23648971
1-[4-[methyl-[2-[(3-Sulfamoylphenyl)amino]pyrimidin-4-Yl]amino]phenyl]-3-[4-(Trifluoromethyloxy)phenyl]urea
CID 5329829
Urea deriv. 24
CID 5329830
3-({4-[(5-Methoxy-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 25138033
Fedratinib Hydrochloride
CID 67517580
2,2,2-trifluoro-N-(4-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
CID 11560886
3-(4-{[4-(4-Cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide
CID 24958032
3-[[5-methyl-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 25127317
3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 53328423
3-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 67046929
3-[[4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 67047547

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-cyano-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide (CID 44532692) is 3-[[5-cyano-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-cyano-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-cyano-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide is N#Cc1cnc(Nc2ccc(Oc3ccccc3)cc2)nc1Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[[5-cyano-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is CXTSDZHXLJKYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O3S/c24-14-16-15-26-23(29-22(16)27-18-5-4-8-21(13-18)33(25,30)31)28-17-9-11-20(12-10-17)32-19-6-2-1-3-7-19/h1-13,15H,(H2,25,30,31)(H2,26,27,28,29).
What are the key properties of 3-[[5-cyano-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
3-[[5-cyano-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 458.50 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 44532692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).