N-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide

C12H19FN2O2S — CID 119972485

IUPACN-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCC(C)N)cc(C)c1F
InChIInChI=1S/C12H19FN2O2S/c1-8-6-11(7-9(2)12(8)13)18(16,17)15-5-4-10(3)14/h6-7,10,15H,4-5,14H2,1-3H3
InChIKeyKDJYFDFRRFLRBH-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.46
Rot. Bonds5

About N-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide

N-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide (PubChem CID 119972485) has the molecular formula C12H19FN2O2S and a molecular weight of 274.36 g/mol. Its IUPAC name is N-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide
PubChem CID119972485
Molecular FormulaC12H19FN2O2S
Molecular Weight274.36 g/mol
Exact Mass274.12
IUPAC NameN-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCC(C)N)cc(C)c1F
InChIInChI=1S/C12H19FN2O2S/c1-8-6-11(7-9(2)12(8)13)18(16,17)15-5-4-10(3)14/h6-7,10,15H,4-5,14H2,1-3H3
InChIKeyKDJYFDFRRFLRBH-UHFFFAOYSA-N
XLogP1.46
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-aminobutyl)-3-bromo-4-fluorobenzenesulfonamide
CID 119972812
N-(3-aminobutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119972738
N-(3-aminobutyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 119972350
3-amino-4-fluoro-5-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333389
3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 113306253
N-(3-aminobutyl)-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119972364
3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 115421550
N-(3-aminobutyl)-4-chloro-2-methylbenzenesulfonamide
CID 63253857
3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 115421066
N-(3-aminobutyl)-3-chloro-4-methylsulfanylbenzenesulfonamide
CID 120708558
N-(3-aminobutyl)-3,4-diethoxybenzenesulfonamide;hydrochloride
CID 119972505
N-[(3R)-3-aminobutyl]-4-(dimethylamino)benzenesulfonamide
CID 139492880

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide?
The IUPAC name of N-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide (CID 119972485) is N-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCC(C)N)cc(C)c1F.
What is the InChIKey of N-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide?
The InChIKey is KDJYFDFRRFLRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2S/c1-8-6-11(7-9(2)12(8)13)18(16,17)15-5-4-10(3)14/h6-7,10,15H,4-5,14H2,1-3H3.
What are the key properties of N-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide?
N-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide has a molecular weight of 274.36 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 119972485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).