3-chloro-4-cyano-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide

C13H15ClN2O2S2 — CID 107270940

IUPAC3-chloro-4-cyano-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
SMILESCSC1(CNS(=O)(=O)c2ccc(C#N)c(Cl)c2)CCC1
InChIInChI=1S/C13H15ClN2O2S2/c1-19-13(5-2-6-13)9-16-20(17,18)11-4-3-10(8-15)12(14)7-11/h3-4,7,16H,2,5-6,9H2,1H3
InChIKeyWHLLBCHIHLSCNA-UHFFFAOYSA-N
MW330.86 g/mol
LogP2.78
Rot. Bonds5

About 3-chloro-4-cyano-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide

3-chloro-4-cyano-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide (PubChem CID 107270940) has the molecular formula C13H15ClN2O2S2 and a molecular weight of 330.86 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
PubChem CID107270940
Molecular FormulaC13H15ClN2O2S2
Molecular Weight330.86 g/mol
Exact Mass330.03
IUPAC Name3-chloro-4-cyano-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
SMILESCSC1(CNS(=O)(=O)c2ccc(C#N)c(Cl)c2)CCC1
InChIInChI=1S/C13H15ClN2O2S2/c1-19-13(5-2-6-13)9-16-20(17,18)11-4-3-10(8-15)12(14)7-11/h3-4,7,16H,2,5-6,9H2,1H3
InChIKeyWHLLBCHIHLSCNA-UHFFFAOYSA-N
XLogP2.78
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-cyano-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide
CID 103737647
3-chloro-4-(hydroxymethyl)-N-[(1-methylsulfanylcyclopentyl)methyl]benzenesulfonamide
CID 106000766
3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 112686409
3-chloro-4-cyano-N-(1-ethylcyclobutyl)benzenesulfonamide
CID 115673536
4-hydroxy-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 114116819
4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]benzoic acid
CID 107266400
N-(2-amino-2-methylpropyl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 75431033
3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide
CID 112703431
3-chloro-4-cyano-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 112690747
4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide
CID 106833347
3-chloro-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 112703641
3-chloro-4-cyano-N-propan-2-ylbenzenesulfonamide
CID 112684851

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide (CID 107270940) is 3-chloro-4-cyano-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide is CSC1(CNS(=O)(=O)c2ccc(C#N)c(Cl)c2)CCC1.
What is the InChIKey of 3-chloro-4-cyano-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide?
The InChIKey is WHLLBCHIHLSCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S2/c1-19-13(5-2-6-13)9-16-20(17,18)11-4-3-10(8-15)12(14)7-11/h3-4,7,16H,2,5-6,9H2,1H3.
What are the key properties of 3-chloro-4-cyano-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide?
3-chloro-4-cyano-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide has a molecular weight of 330.86 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide is sourced from PubChem (CID 107270940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).