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

C13H15ClN2O2S — CID 103737647

IUPAC3-chloro-4-cyano-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide
SMILESCC1(CNS(=O)(=O)c2ccc(C#N)c(Cl)c2)CCC1
InChIInChI=1S/C13H15ClN2O2S/c1-13(5-2-6-13)9-16-19(17,18)11-4-3-10(8-15)12(14)7-11/h3-4,7,16H,2,5-6,9H2,1H3
InChIKeyYBELJAIVMDALGY-UHFFFAOYSA-N
MW298.80 g/mol
LogP2.68
Rot. Bonds4

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

3-chloro-4-cyano-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide (PubChem CID 103737647) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide
PubChem CID103737647
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name3-chloro-4-cyano-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide
SMILESCC1(CNS(=O)(=O)c2ccc(C#N)c(Cl)c2)CCC1
InChIInChI=1S/C13H15ClN2O2S/c1-13(5-2-6-13)9-16-19(17,18)11-4-3-10(8-15)12(14)7-11/h3-4,7,16H,2,5-6,9H2,1H3
InChIKeyYBELJAIVMDALGY-UHFFFAOYSA-N
XLogP2.68
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-cyano-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 107270940
3-chloro-4-cyano-N-(1-ethylcyclobutyl)benzenesulfonamide
CID 115673536
3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide
CID 112703431
3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 112686409
4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide
CID 106833347
3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628680
N-(2-amino-2-methylpropyl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 75431033
3-chloro-4-cyano-N-propan-2-ylbenzenesulfonamide
CID 112684851
3-chloro-4-cyano-N-(2-cyclobutylethyl)benzenesulfonamide
CID 115690473
2-[(3-chloro-4-cyanophenyl)sulfonylamino]acetic acid
CID 112685913
3-chloro-4-cyano-N-[1-(hydroxymethyl)cyclopropyl]benzenesulfonamide
CID 115902881
3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 115591016

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide (CID 103737647) is 3-chloro-4-cyano-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide is CC1(CNS(=O)(=O)c2ccc(C#N)c(Cl)c2)CCC1.
What is the InChIKey of 3-chloro-4-cyano-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide?
The InChIKey is YBELJAIVMDALGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-13(5-2-6-13)9-16-19(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-methylcyclobutyl)methyl]benzenesulfonamide?
3-chloro-4-cyano-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide has a molecular weight of 298.80 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide is sourced from PubChem (CID 103737647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).