N-[2-(aminomethyl)-2-ethylbutyl]-3,4-difluorobenzenesulfonamide

C13H20F2N2O2S — CID 106251271

IUPACN-[2-(aminomethyl)-2-ethylbutyl]-3,4-difluorobenzenesulfonamide
SMILESCCC(CC)(CN)CNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H20F2N2O2S/c1-3-13(4-2,8-16)9-17-20(18,19)10-5-6-11(14)12(15)7-10/h5-7,17H,3-4,8-9,16H2,1-2H3
InChIKeyHRLYIXNRECGPBH-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.01
Rot. Bonds7

About N-[2-(aminomethyl)-2-ethylbutyl]-3,4-difluorobenzenesulfonamide

N-[2-(aminomethyl)-2-ethylbutyl]-3,4-difluorobenzenesulfonamide (PubChem CID 106251271) has the molecular formula C13H20F2N2O2S and a molecular weight of 306.38 g/mol. Its IUPAC name is N-[2-(aminomethyl)-2-ethylbutyl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)-2-ethylbutyl]-3,4-difluorobenzenesulfonamide
PubChem CID106251271
Molecular FormulaC13H20F2N2O2S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC NameN-[2-(aminomethyl)-2-ethylbutyl]-3,4-difluorobenzenesulfonamide
SMILESCCC(CC)(CN)CNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H20F2N2O2S/c1-3-13(4-2,8-16)9-17-20(18,19)10-5-6-11(14)12(15)7-10/h5-7,17H,3-4,8-9,16H2,1-2H3
InChIKeyHRLYIXNRECGPBH-UHFFFAOYSA-N
XLogP2.01
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(aminomethyl)-2-ethylbutyl]-3-methylbenzenesulfonamide
CID 106251096
N-[2-(ethylamino)ethyl]-3,4-difluorobenzenesulfonamide
CID 62664046
3,4-difluoro-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzenesulfonamide
CID 90501120
N-[2-(ethylamino)ethyl]-3,4-difluorobenzenesulfonamide;hydrochloride
CID 119973477
N-(2-amino-2-ethylbutyl)-3-fluoro-4-methylbenzenesulfonamide;hydrochloride
CID 119989684
4-amino-N-(2-ethyl-2-hydroxybutyl)-3-fluorobenzenesulfonamide
CID 82843587
N-(5-chloro-2,2-dimethylpentyl)-3,4-difluorobenzenesulfonamide
CID 106146125
4-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]benzenesulfonamide
CID 103844707
3,4-difluoro-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663879
3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide
CID 106256101
N-(3-amino-2,2-difluoropropyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 120713011
3-amino-4-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65104000

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)-2-ethylbutyl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-(aminomethyl)-2-ethylbutyl]-3,4-difluorobenzenesulfonamide (CID 106251271) is N-[2-(aminomethyl)-2-ethylbutyl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(aminomethyl)-2-ethylbutyl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-(aminomethyl)-2-ethylbutyl]-3,4-difluorobenzenesulfonamide is CCC(CC)(CN)CNS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[2-(aminomethyl)-2-ethylbutyl]-3,4-difluorobenzenesulfonamide?
The InChIKey is HRLYIXNRECGPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O2S/c1-3-13(4-2,8-16)9-17-20(18,19)10-5-6-11(14)12(15)7-10/h5-7,17H,3-4,8-9,16H2,1-2H3.
What are the key properties of N-[2-(aminomethyl)-2-ethylbutyl]-3,4-difluorobenzenesulfonamide?
N-[2-(aminomethyl)-2-ethylbutyl]-3,4-difluorobenzenesulfonamide has a molecular weight of 306.38 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)-2-ethylbutyl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 106251271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).