4-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide

C20H20N6O2S — CID 122287467

IUPAC4-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESCc1cc(N(C)C)nc(Nc2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2)n1
InChIInChI=1S/C20H20N6O2S/c1-14-12-19(26(2)3)24-20(22-14)23-16-6-8-17(9-7-16)25-29(27,28)18-10-4-15(13-21)5-11-18/h4-12,25H,1-3H3,(H,22,23,24)
InChIKeyAZPHOSIUNVGGQO-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.27
Rot. Bonds6

About 4-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide

4-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide (PubChem CID 122287467) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 4-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
PubChem CID122287467
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name4-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESCc1cc(N(C)C)nc(Nc2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2)n1
InChIInChI=1S/C20H20N6O2S/c1-14-12-19(26(2)3)24-20(22-14)23-16-6-8-17(9-7-16)25-29(27,28)18-10-4-15(13-21)5-11-18/h4-12,25H,1-3H3,(H,22,23,24)
InChIKeyAZPHOSIUNVGGQO-UHFFFAOYSA-N
XLogP3.27
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide with MolForge

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Related Compounds

N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3,4-dimethylbenzenesulfonamide
CID 27510283
3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide
CID 122287465
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(2-methyl-1,3-oxazol-4-yl)benzenesulfonamide
CID 122287454
3-acetyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 122287416
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-fluoro-2-methylbenzenesulfonamide
CID 122287451
3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-methylbenzenesulfonamide
CID 122287418
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 46362638
4-[[4-(dipropylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112926360
3-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
CID 122287309
4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478634
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(3-methylphenyl)methanesulfonamide
CID 122287424
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 4-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide (CID 122287467) is 4-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide is Cc1cc(N(C)C)nc(Nc2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2)n1.
What is the InChIKey of 4-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is AZPHOSIUNVGGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-14-12-19(26(2)3)24-20(22-14)23-16-6-8-17(9-7-16)25-29(27,28)18-10-4-15(13-21)5-11-18/h4-12,25H,1-3H3,(H,22,23,24).
What are the key properties of 4-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
4-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 408.49 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 122287467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).