4-[[6-(benzylamino)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide

C19H18N6O2S2 — CID 52946974

IUPAC4-[[6-(benzylamino)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide
SMILESCSc1nc(NCc2ccccc2)c(C#N)c(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C19H18N6O2S2/c1-28-19-24-17(22-12-13-5-3-2-4-6-13)16(11-20)18(25-19)23-14-7-9-15(10-8-14)29(21,26)27/h2-10H,12H2,1H3,(H2,21,26,27)(H2,22,23,24,25)
InChIKeyWKOMSWJJHSMHTO-UHFFFAOYSA-N
MW426.53 g/mol
LogP3.07
Rot. Bonds7

About 4-[[6-(benzylamino)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide

4-[[6-(benzylamino)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 52946974) has the molecular formula C19H18N6O2S2 and a molecular weight of 426.53 g/mol. Its IUPAC name is 4-[[6-(benzylamino)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[6-(benzylamino)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID52946974
Molecular FormulaC19H18N6O2S2
Molecular Weight426.53 g/mol
Exact Mass426.09
IUPAC Name4-[[6-(benzylamino)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide
SMILESCSc1nc(NCc2ccccc2)c(C#N)c(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C19H18N6O2S2/c1-28-19-24-17(22-12-13-5-3-2-4-6-13)16(11-20)18(25-19)23-14-7-9-15(10-8-14)29(21,26)27/h2-10H,12H2,1H3,(H2,21,26,27)(H2,22,23,24,25)
InChIKeyWKOMSWJJHSMHTO-UHFFFAOYSA-N
XLogP3.07
TPSA133.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(benzylamino)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[6-(benzylamino)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide (CID 52946974) is 4-[[6-(benzylamino)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[6-(benzylamino)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[6-(benzylamino)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide is CSc1nc(NCc2ccccc2)c(C#N)c(Nc2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 4-[[6-(benzylamino)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is WKOMSWJJHSMHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S2/c1-28-19-24-17(22-12-13-5-3-2-4-6-13)16(11-20)18(25-19)23-14-7-9-15(10-8-14)29(21,26)27/h2-10H,12H2,1H3,(H2,21,26,27)(H2,22,23,24,25).
What are the key properties of 4-[[6-(benzylamino)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide?
4-[[6-(benzylamino)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 426.53 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(benzylamino)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 52946974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).