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

C13H11ClN4O2S — CID 154752634

IUPAC3-chloro-2-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2cccc(Cl)c2C#N)n1
InChIInChI=1S/C13H11ClN4O2S/c1-8-6-9(2)17-13(16-8)18-21(19,20)12-5-3-4-11(14)10(12)7-15/h3-6H,1-2H3,(H,16,17,18)
InChIKeyCRNLVFVPJPQIEI-UHFFFAOYSA-N
MW322.78 g/mol
LogP2.42
Rot. Bonds3

About 3-chloro-2-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

3-chloro-2-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 154752634) has the molecular formula C13H11ClN4O2S and a molecular weight of 322.78 g/mol. Its IUPAC name is 3-chloro-2-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
PubChem CID154752634
Molecular FormulaC13H11ClN4O2S
Molecular Weight322.78 g/mol
Exact Mass322.03
IUPAC Name3-chloro-2-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2cccc(Cl)c2C#N)n1
InChIInChI=1S/C13H11ClN4O2S/c1-8-6-9(2)17-13(16-8)18-21(19,20)12-5-3-4-11(14)10(12)7-15/h3-6H,1-2H3,(H,16,17,18)
InChIKeyCRNLVFVPJPQIEI-UHFFFAOYSA-N
XLogP2.42
TPSA95.74 Ų
H-Bond Donors1
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 ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 75420865
4-chloro-3-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 75521913
2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-5-fluorobenzenesulfonamide
CID 86790541
5-amino-2-chloro-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 29301609
N-(4,6-dimethylpyrimidin-2-yl)-2-(ethylamino)pyridine-3-sulfonamide
CID 62162278
3-chloro-2-cyano-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716507
3-chloro-2-cyanobenzenesulfonyl bromide
CID 22438383
4-[(2,6-dichlorophenyl)methylsulfonylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 92674544
4-[(2-cyanophenyl)methylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 23504902
2-chloro-6-(2-chloroethylsulfonyl)benzonitrile
CID 62497156
N-[(2-chlorophenyl)methyl]-2-cyano-3-methylbenzenesulfonamide
CID 86043324
6-cyano-N-(4,6-dimethylpyrimidin-2-yl)pyridine-3-sulfonamide
CID 104599450

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-2-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (CID 154752634) is 3-chloro-2-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-2-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2cccc(Cl)c2C#N)n1.
What is the InChIKey of 3-chloro-2-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is CRNLVFVPJPQIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2S/c1-8-6-9(2)17-13(16-8)18-21(19,20)12-5-3-4-11(14)10(12)7-15/h3-6H,1-2H3,(H,16,17,18).
What are the key properties of 3-chloro-2-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
3-chloro-2-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 322.78 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 154752634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).