4-chloro-N-(1-cyanocyclobutyl)-2-fluoro-N-methylbenzenesulfonamide

C12H12ClFN2O2S — CID 75477617

IUPAC4-chloro-N-(1-cyanocyclobutyl)-2-fluoro-N-methylbenzenesulfonamide
SMILESCN(C1(C#N)CCC1)S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H12ClFN2O2S/c1-16(12(8-15)5-2-6-12)19(17,18)11-4-3-9(13)7-10(11)14/h3-4,7H,2,5-6H2,1H3
InChIKeyQSBXMLUDQJYGJN-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.55
Rot. Bonds3

About 4-chloro-N-(1-cyanocyclobutyl)-2-fluoro-N-methylbenzenesulfonamide

4-chloro-N-(1-cyanocyclobutyl)-2-fluoro-N-methylbenzenesulfonamide (PubChem CID 75477617) has the molecular formula C12H12ClFN2O2S and a molecular weight of 302.76 g/mol. Its IUPAC name is 4-chloro-N-(1-cyanocyclobutyl)-2-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(1-cyanocyclobutyl)-2-fluoro-N-methylbenzenesulfonamide
PubChem CID75477617
Molecular FormulaC12H12ClFN2O2S
Molecular Weight302.76 g/mol
Exact Mass302.03
IUPAC Name4-chloro-N-(1-cyanocyclobutyl)-2-fluoro-N-methylbenzenesulfonamide
SMILESCN(C1(C#N)CCC1)S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H12ClFN2O2S/c1-16(12(8-15)5-2-6-12)19(17,18)11-4-3-9(13)7-10(11)14/h3-4,7H,2,5-6H2,1H3
InChIKeyQSBXMLUDQJYGJN-UHFFFAOYSA-N
XLogP2.55
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-cyanocyclobutyl)-2-fluoro-N,5-dimethylbenzenesulfonamide
CID 75483858
N-(1-cyanocyclobutyl)-N-methyl-2-methylsulfanylbenzenesulfonamide
CID 86817569
N-(1-cyanocyclopentyl)-N,3-dimethylbenzenesulfonamide
CID 94700792
N-(2-aminoethyl)-4-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 62686438
1-(5-chloro-2-fluorophenyl)-N-[(3R)-3-cyanooxolan-3-yl]-N-methylmethanesulfonamide
CID 99842239
4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide
CID 114951831
4-chloro-2-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387779
N-butyl-4-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 78786983
2-chloro-N-(3-cyanooxolan-3-yl)-N,5-dimethylbenzenesulfonamide
CID 75478804
N-[1-(aminomethyl)cyclopentyl]-2,4-difluoro-N-methylbenzenesulfonamide
CID 62010238
4-chloro-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-fluorobenzenesulfonamide
CID 8794996
4-chloro-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 119967488

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-cyanocyclobutyl)-2-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-(1-cyanocyclobutyl)-2-fluoro-N-methylbenzenesulfonamide (CID 75477617) is 4-chloro-N-(1-cyanocyclobutyl)-2-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(1-cyanocyclobutyl)-2-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(1-cyanocyclobutyl)-2-fluoro-N-methylbenzenesulfonamide is CN(C1(C#N)CCC1)S(=O)(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-N-(1-cyanocyclobutyl)-2-fluoro-N-methylbenzenesulfonamide?
The InChIKey is QSBXMLUDQJYGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O2S/c1-16(12(8-15)5-2-6-12)19(17,18)11-4-3-9(13)7-10(11)14/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 4-chloro-N-(1-cyanocyclobutyl)-2-fluoro-N-methylbenzenesulfonamide?
4-chloro-N-(1-cyanocyclobutyl)-2-fluoro-N-methylbenzenesulfonamide has a molecular weight of 302.76 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-cyanocyclobutyl)-2-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 75477617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).