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

C14H14N4O2S — CID 79186466

IUPAC4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(CC#N)cc2)n1
InChIInChI=1S/C14H14N4O2S/c1-10-9-11(2)17-14(16-10)18-21(19,20)13-5-3-12(4-6-13)7-8-15/h3-6,9H,7H2,1-2H3,(H,16,17,18)
InChIKeyDKPLRQRUIPDKBS-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.96
Rot. Bonds4

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

4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 79186466) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
PubChem CID79186466
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(CC#N)cc2)n1
InChIInChI=1S/C14H14N4O2S/c1-10-9-11(2)17-14(16-10)18-21(19,20)13-5-3-12(4-6-13)7-8-15/h3-6,9H,7H2,1-2H3,(H,16,17,18)
InChIKeyDKPLRQRUIPDKBS-UHFFFAOYSA-N
XLogP1.96
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-dimethylpyrimidin-2-yl)-4-methoxybenzenesulfonamide
CID 717519
4-(cyanomethyl)-N-(4-methyl-2-pyridinyl)benzenesulfonamide
CID 79185274
6-cyano-N-(4,6-dimethylpyrimidin-2-yl)pyridine-3-sulfonamide
CID 104599450
N-(4-bromo-2-methylphenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79186001
4-chloro-3-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 75521913
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;sulfuric acid
CID 21393658
N-(4,6-dimethylpyrimidin-2-yl)-4-(1-hydroxyethyl)benzenesulfonamide
CID 43507234
4-butyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide
CID 19683735
4-(cyanomethyl)-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide
CID 79185670
4-(cyanomethyl)-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 79185569
N-(4,6-dimethylpyrimidin-2-yl)-4-ethoxybenzenesulfonamide
CID 22202469
N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide
CID 25042511

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (CID 79186466) is 4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(CC#N)cc2)n1.
What is the InChIKey of 4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is DKPLRQRUIPDKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-10-9-11(2)17-14(16-10)18-21(19,20)13-5-3-12(4-6-13)7-8-15/h3-6,9H,7H2,1-2H3,(H,16,17,18).
What are the key properties of 4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 302.36 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 79186466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).