N-(1-cyanobutyl)-4-fluoro-2-methylbenzenesulfonamide

C12H15FN2O2S — CID 61122459

IUPACN-(1-cyanobutyl)-4-fluoro-2-methylbenzenesulfonamide
SMILESCCCC(C#N)NS(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C12H15FN2O2S/c1-3-4-11(8-14)15-18(16,17)12-6-5-10(13)7-9(12)2/h5-7,11,15H,3-4H2,1-2H3
InChIKeyXGWLBHUFSBZCNQ-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.10
Rot. Bonds5

About N-(1-cyanobutyl)-4-fluoro-2-methylbenzenesulfonamide

N-(1-cyanobutyl)-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 61122459) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is N-(1-cyanobutyl)-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanobutyl)-4-fluoro-2-methylbenzenesulfonamide
PubChem CID61122459
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC NameN-(1-cyanobutyl)-4-fluoro-2-methylbenzenesulfonamide
SMILESCCCC(C#N)NS(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C12H15FN2O2S/c1-3-4-11(8-14)15-18(16,17)12-6-5-10(13)7-9(12)2/h5-7,11,15H,3-4H2,1-2H3
InChIKeyXGWLBHUFSBZCNQ-UHFFFAOYSA-N
XLogP2.10
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-cyanobutyl)-2,4-difluorobenzenesulfonamide
CID 61124655
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide
CID 93084017
(2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]hexanoic acid
CID 104934769
N-(2-cyanopropan-2-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 61127715
2-bromo-N-(1-cyanobutyl)benzenesulfonamide
CID 61123856
4-bromo-N-(1-cyanobutyl)benzenesulfonamide
CID 61123069
4-fluoro-2-methyl-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994107
N-(1-amino-4,4-dimethylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 106357466
N-(1-chloro-4-methylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 106356414
N-(1-cyanobutyl)-4-nitrobenzenesulfonamide
CID 61122661
2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide
CID 61125035
4-fluoro-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663350

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanobutyl)-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-(1-cyanobutyl)-4-fluoro-2-methylbenzenesulfonamide (CID 61122459) is N-(1-cyanobutyl)-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-cyanobutyl)-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-(1-cyanobutyl)-4-fluoro-2-methylbenzenesulfonamide is CCCC(C#N)NS(=O)(=O)c1ccc(F)cc1C.
What is the InChIKey of N-(1-cyanobutyl)-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is XGWLBHUFSBZCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-3-4-11(8-14)15-18(16,17)12-6-5-10(13)7-9(12)2/h5-7,11,15H,3-4H2,1-2H3.
What are the key properties of N-(1-cyanobutyl)-4-fluoro-2-methylbenzenesulfonamide?
N-(1-cyanobutyl)-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 270.33 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanobutyl)-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 61122459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).