N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

C13H12N4O2S — CID 647569

IUPACN-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(N(C#N)S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C13H12N4O2S/c1-10-8-11(2)16-13(15-10)17(9-14)20(18,19)12-6-4-3-5-7-12/h3-8H,1-2H3
InChIKeyNTTBWHMATNJYFM-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.77
Rot. Bonds3

About N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 647569) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
PubChem CID647569
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC NameN-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(N(C#N)S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C13H12N4O2S/c1-10-8-11(2)16-13(15-10)17(9-14)20(18,19)12-6-4-3-5-7-12/h3-8H,1-2H3
InChIKeyNTTBWHMATNJYFM-UHFFFAOYSA-N
XLogP1.77
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (CID 647569) is N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is Cc1cc(C)nc(N(C#N)S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is NTTBWHMATNJYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-10-8-11(2)16-13(15-10)17(9-14)20(18,19)12-6-4-3-5-7-12/h3-8H,1-2H3.
What are the key properties of N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 288.33 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 647569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).