3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzenesulfonamide

C13H13N5O2S — CID 100670807

IUPAC3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzenesulfonamide
SMILESCc1cc(C#N)nc(NCc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C13H13N5O2S/c1-9-5-11(7-14)18-13(17-9)16-8-10-3-2-4-12(6-10)21(15,19)20/h2-6H,8H2,1H3,(H2,15,19,20)(H,16,17,18)
InChIKeyXAFZOICYSMHLSV-UHFFFAOYSA-N
MW303.35 g/mol
LogP0.92
Rot. Bonds4

About 3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzenesulfonamide

3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzenesulfonamide (PubChem CID 100670807) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzenesulfonamide
PubChem CID100670807
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzenesulfonamide
SMILESCc1cc(C#N)nc(NCc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C13H13N5O2S/c1-9-5-11(7-14)18-13(17-9)16-8-10-3-2-4-12(6-10)21(15,19)20/h2-6H,8H2,1H3,(H2,15,19,20)(H,16,17,18)
InChIKeyXAFZOICYSMHLSV-UHFFFAOYSA-N
XLogP0.92
TPSA121.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzoic acid
CID 107542874
6-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbonitrile
CID 107543356
3-[(4-cyanoanilino)methyl]benzenesulfonamide
CID 122157812
3-[[(4-methylphenyl)methylamino]methyl]benzenesulfonamide
CID 60860114
5,7-dimethyl-2-N-[(3-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 177147652
3-[[[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
CID 133418608
5-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]pyridine-2-carboxylic acid
CID 107543116
3-[[(4-bromo-3-methylphenyl)methylamino]methyl]benzenesulfonamide
CID 66474654
3-[(ethylsulfonylamino)methyl]benzenesulfonamide
CID 47337146
3-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2,2-dimethylpropanamide
CID 106277189
3-[[(3-chlorophenyl)methylamino]methyl]benzenesulfonamide
CID 60858657
6-methyl-2-(2-methylsulfinylethylamino)pyrimidine-4-carbonitrile
CID 107545228

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzenesulfonamide?
The IUPAC name of 3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzenesulfonamide (CID 100670807) is 3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzenesulfonamide?
The canonical SMILES for 3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzenesulfonamide is Cc1cc(C#N)nc(NCc2cccc(S(N)(=O)=O)c2)n1.
What is the InChIKey of 3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzenesulfonamide?
The InChIKey is XAFZOICYSMHLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-9-5-11(7-14)18-13(17-9)16-8-10-3-2-4-12(6-10)21(15,19)20/h2-6H,8H2,1H3,(H2,15,19,20)(H,16,17,18).
What are the key properties of 3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzenesulfonamide?
3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzenesulfonamide has a molecular weight of 303.35 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 100670807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).