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

C13H11ClN4O2S — CID 658851

IUPAC2-chloro-N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(N(C#N)S(=O)(=O)c2ccccc2Cl)n1
InChIInChI=1S/C13H11ClN4O2S/c1-9-7-10(2)17-13(16-9)18(8-15)21(19,20)12-6-4-3-5-11(12)14/h3-7H,1-2H3
InChIKeyWNTKCZUPJDJMSX-UHFFFAOYSA-N
MW322.78 g/mol
LogP2.42
Rot. Bonds3

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

2-chloro-N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 658851) has the molecular formula C13H11ClN4O2S and a molecular weight of 322.78 g/mol. Its IUPAC name is 2-chloro-N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
PubChem CID658851
Molecular FormulaC13H11ClN4O2S
Molecular Weight322.78 g/mol
Exact Mass322.03
IUPAC Name2-chloro-N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(N(C#N)S(=O)(=O)c2ccccc2Cl)n1
InChIInChI=1S/C13H11ClN4O2S/c1-9-7-10(2)17-13(16-9)18(8-15)21(19,20)12-6-4-3-5-11(12)14/h3-7H,1-2H3
InChIKeyWNTKCZUPJDJMSX-UHFFFAOYSA-N
XLogP2.42
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 52.42
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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Related Compounds

Sulfamethazine
CID 5327
Sulfamethazine Sodium
CID 13456556
Sulfaclomide
CID 71168
2-((2-Chlorophenyl)sulfonyl)-3-((2,6-dimethylpyrimidin-4-yl)amino)acrylonitrile
CID 2819205
Desaminosulfamethazine
CID 188299
acs.jmedchem.1c00409_ST.259
CID 145961183
N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 647569
4-chloro-N-(4-hydrazinyl-6-methyl-2-pyrimidinyl)benzenesulfonamide
CID 778488
(6-Chloro-2-methyl-4-pyrimidinyl)methyl 4-chlorophenyl sulfone
CID 1476657
(6-((2-Chlorophenyl)sulfanyl)-2-methyl-4-pyrimidinyl)methyl phenyl sulfone
CID 1479470
4-chloro-N'-(4,6-dimethylpyrimidin-2-yl)benzenesulfonohydrazide
CID 2515357
Benzenesulfonamide, 2-chloro-N-(((4,6-dimethyl-2-pyrimidinyl)amino)carbonyl)-
CID 182458

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (CID 658851) is 2-chloro-N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is Cc1cc(C)nc(N(C#N)S(=O)(=O)c2ccccc2Cl)n1.
What is the InChIKey of 2-chloro-N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is WNTKCZUPJDJMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2S/c1-9-7-10(2)17-13(16-9)18(8-15)21(19,20)12-6-4-3-5-11(12)14/h3-7H,1-2H3.
What are the key properties of 2-chloro-N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
2-chloro-N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 322.78 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 658851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).