4-cyano-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

C22H22N6O3S — CID 122297534

IUPAC4-cyano-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCc1nc(Nc2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2)cc(N2CCOCC2)n1
InChIInChI=1S/C22H22N6O3S/c1-16-24-21(14-22(25-16)28-10-12-31-13-11-28)26-18-4-6-19(7-5-18)27-32(29,30)20-8-2-17(15-23)3-9-20/h2-9,14,27H,10-13H2,1H3,(H,24,25,26)
InChIKeyZFLUXODVKZDFNP-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.04
Rot. Bonds6

About 4-cyano-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

4-cyano-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (PubChem CID 122297534) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 4-cyano-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
PubChem CID122297534
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name4-cyano-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCc1nc(Nc2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2)cc(N2CCOCC2)n1
InChIInChI=1S/C22H22N6O3S/c1-16-24-21(14-22(25-16)28-10-12-31-13-11-28)26-18-4-6-19(7-5-18)27-32(29,30)20-8-2-17(15-23)3-9-20/h2-9,14,27H,10-13H2,1H3,(H,24,25,26)
InChIKeyZFLUXODVKZDFNP-UHFFFAOYSA-N
XLogP3.04
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-cyano-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide with MolForge

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Related Compounds

N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzenesulfonamide
CID 46268131
3,5-difluoro-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297492
4-butoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297290
2,4,6-trimethyl-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 46268127
N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122297508
3,5-dimethyl-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-1,2-oxazole-4-sulfonamide
CID 50753147
2,4-dichloro-5-methyl-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297485
4-cyano-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316943
N-[5-[[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]sulfamoyl]-1,3-thiazol-2-yl]acetamide
CID 122297526
N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 53048150
3-fluoro-4-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297206
4-ethoxy-3-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297204

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (CID 122297534) is 4-cyano-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is Cc1nc(Nc2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2)cc(N2CCOCC2)n1.
What is the InChIKey of 4-cyano-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is ZFLUXODVKZDFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-16-24-21(14-22(25-16)28-10-12-31-13-11-28)26-18-4-6-19(7-5-18)27-32(29,30)20-8-2-17(15-23)3-9-20/h2-9,14,27H,10-13H2,1H3,(H,24,25,26).
What are the key properties of 4-cyano-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
4-cyano-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 450.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 122297534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).