N-(1-aminohexan-2-yl)-2-cyano-3-fluorobenzenesulfonamide

C13H18FN3O2S — CID 80696719

IUPACN-(1-aminohexan-2-yl)-2-cyano-3-fluorobenzenesulfonamide
SMILESCCCCC(CN)NS(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C13H18FN3O2S/c1-2-3-5-10(8-15)17-20(18,19)13-7-4-6-12(14)11(13)9-16/h4,6-7,10,17H,2-3,5,8,15H2,1H3
InChIKeyQQVUWOWKXCATMU-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.49
Rot. Bonds7

About N-(1-aminohexan-2-yl)-2-cyano-3-fluorobenzenesulfonamide

N-(1-aminohexan-2-yl)-2-cyano-3-fluorobenzenesulfonamide (PubChem CID 80696719) has the molecular formula C13H18FN3O2S and a molecular weight of 299.37 g/mol. Its IUPAC name is N-(1-aminohexan-2-yl)-2-cyano-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-aminohexan-2-yl)-2-cyano-3-fluorobenzenesulfonamide
PubChem CID80696719
Molecular FormulaC13H18FN3O2S
Molecular Weight299.37 g/mol
Exact Mass299.11
IUPAC NameN-(1-aminohexan-2-yl)-2-cyano-3-fluorobenzenesulfonamide
SMILESCCCCC(CN)NS(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C13H18FN3O2S/c1-2-3-5-10(8-15)17-20(18,19)13-7-4-6-12(14)11(13)9-16/h4,6-7,10,17H,2-3,5,8,15H2,1H3
InChIKeyQQVUWOWKXCATMU-UHFFFAOYSA-N
XLogP1.49
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-cyano-3-fluorophenyl)sulfonylamino]hexanoic acid
CID 104934664
N-(1-aminohexan-2-yl)-2-fluoro-3-methylbenzenesulfonamide
CID 120712550
N-(1-aminohexan-2-yl)-2-chloro-6-fluorobenzenesulfonamide;hydrochloride
CID 120712551
N-(1-aminopentan-2-yl)-2,6-difluorobenzenesulfonamide
CID 65192915
N-(1-aminohexan-2-yl)-2-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 120875562
2-cyano-3-fluoro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 103833619
2-cyano-N-(2-ethylbutyl)-3-fluorobenzenesulfonamide
CID 115753532
N-(1-aminohexan-2-yl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119993302
2-cyano-N-ethoxy-3-fluorobenzenesulfonamide
CID 64973743
N-(1-aminohexan-2-yl)benzenesulfonamide;hydrochloride
CID 119993034
2-cyano-3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)benzenesulfonamide
CID 71911254
2-cyano-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65049476

Frequently Asked Questions

What is the IUPAC name of N-(1-aminohexan-2-yl)-2-cyano-3-fluorobenzenesulfonamide?
The IUPAC name of N-(1-aminohexan-2-yl)-2-cyano-3-fluorobenzenesulfonamide (CID 80696719) is N-(1-aminohexan-2-yl)-2-cyano-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-(1-aminohexan-2-yl)-2-cyano-3-fluorobenzenesulfonamide?
The canonical SMILES for N-(1-aminohexan-2-yl)-2-cyano-3-fluorobenzenesulfonamide is CCCCC(CN)NS(=O)(=O)c1cccc(F)c1C#N.
What is the InChIKey of N-(1-aminohexan-2-yl)-2-cyano-3-fluorobenzenesulfonamide?
The InChIKey is QQVUWOWKXCATMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2S/c1-2-3-5-10(8-15)17-20(18,19)13-7-4-6-12(14)11(13)9-16/h4,6-7,10,17H,2-3,5,8,15H2,1H3.
What are the key properties of N-(1-aminohexan-2-yl)-2-cyano-3-fluorobenzenesulfonamide?
N-(1-aminohexan-2-yl)-2-cyano-3-fluorobenzenesulfonamide has a molecular weight of 299.37 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminohexan-2-yl)-2-cyano-3-fluorobenzenesulfonamide is sourced from PubChem (CID 80696719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).