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

C14H14N4O2S — CID 701458

IUPACN-cyano-N-(4,6-dimethylpyrimidin-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#N)c2nc(C)cc(C)n2)cc1
InChIInChI=1S/C14H14N4O2S/c1-10-4-6-13(7-5-10)21(19,20)18(9-15)14-16-11(2)8-12(3)17-14/h4-8H,1-3H3
InChIKeyGJMRUDSETROKOW-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.08
Rot. Bonds3

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

N-cyano-N-(4,6-dimethylpyrimidin-2-yl)-4-methylbenzenesulfonamide (PubChem CID 701458) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is N-cyano-N-(4,6-dimethylpyrimidin-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-cyano-N-(4,6-dimethylpyrimidin-2-yl)-4-methylbenzenesulfonamide
PubChem CID701458
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC NameN-cyano-N-(4,6-dimethylpyrimidin-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#N)c2nc(C)cc(C)n2)cc1
InChIInChI=1S/C14H14N4O2S/c1-10-4-6-13(7-5-10)21(19,20)18(9-15)14-16-11(2)8-12(3)17-14/h4-8H,1-3H3
InChIKeyGJMRUDSETROKOW-UHFFFAOYSA-N
XLogP2.08
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.08
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)-4-methylbenzenesulfonamide?
The IUPAC name of N-cyano-N-(4,6-dimethylpyrimidin-2-yl)-4-methylbenzenesulfonamide (CID 701458) is N-cyano-N-(4,6-dimethylpyrimidin-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-cyano-N-(4,6-dimethylpyrimidin-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-cyano-N-(4,6-dimethylpyrimidin-2-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C#N)c2nc(C)cc(C)n2)cc1.
What is the InChIKey of N-cyano-N-(4,6-dimethylpyrimidin-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is GJMRUDSETROKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-10-4-6-13(7-5-10)21(19,20)18(9-15)14-16-11(2)8-12(3)17-14/h4-8H,1-3H3.
What are the key properties of N-cyano-N-(4,6-dimethylpyrimidin-2-yl)-4-methylbenzenesulfonamide?
N-cyano-N-(4,6-dimethylpyrimidin-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 302.36 g/mol, XLogP of 2.08, 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)-4-methylbenzenesulfonamide is sourced from PubChem (CID 701458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).