4-(aminomethyl)-N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide

C13H21FN2O2S — CID 79190769

IUPAC4-(aminomethyl)-N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide
SMILESCC(C)C(C)CNS(=O)(=O)c1ccc(CN)cc1F
InChIInChI=1S/C13H21FN2O2S/c1-9(2)10(3)8-16-19(17,18)13-5-4-11(7-15)6-12(13)14/h4-6,9-10,16H,7-8,15H2,1-3H3
InChIKeyNTHTXPPLONQGIJ-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.85
Rot. Bonds6

About 4-(aminomethyl)-N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide

4-(aminomethyl)-N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide (PubChem CID 79190769) has the molecular formula C13H21FN2O2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide
PubChem CID79190769
Molecular FormulaC13H21FN2O2S
Molecular Weight288.39 g/mol
Exact Mass288.13
IUPAC Name4-(aminomethyl)-N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide
SMILESCC(C)C(C)CNS(=O)(=O)c1ccc(CN)cc1F
InChIInChI=1S/C13H21FN2O2S/c1-9(2)10(3)8-16-19(17,18)13-5-4-11(7-15)6-12(13)14/h4-6,9-10,16H,7-8,15H2,1-3H3
InChIKeyNTHTXPPLONQGIJ-UHFFFAOYSA-N
XLogP1.85
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(aminomethyl)-N-(2,3-dimethylbutyl)-2,3-difluorobenzenesulfonamide
CID 105122469
N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 64570507
2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 79190978
2-amino-N-(2,3-dimethylbutyl)-4-fluorobenzenesulfonamide
CID 64568404
4-(aminomethyl)-2-fluoro-N-pentan-2-ylbenzenesulfonamide
CID 114140395
4-(aminomethyl)-N-cyclopropyl-2-fluorobenzenesulfonamide
CID 79190542
4-(aminomethyl)-2-fluoro-N-(4-fluorophenyl)benzenesulfonamide
CID 106061759
4-(aminomethyl)-2-methyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 106997096
4-(aminomethyl)-2-chloro-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102904883
4-(aminomethyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide
CID 106054066
4-(aminomethyl)-N-(3,4-difluorophenyl)-2-fluorobenzenesulfonamide
CID 106060049
2-amino-4-chloro-N-(2,3-dimethylbutyl)benzenesulfonamide
CID 64569599

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide (CID 79190769) is 4-(aminomethyl)-N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide is CC(C)C(C)CNS(=O)(=O)c1ccc(CN)cc1F.
What is the InChIKey of 4-(aminomethyl)-N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide?
The InChIKey is NTHTXPPLONQGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2S/c1-9(2)10(3)8-16-19(17,18)13-5-4-11(7-15)6-12(13)14/h4-6,9-10,16H,7-8,15H2,1-3H3.
What are the key properties of 4-(aminomethyl)-N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide?
4-(aminomethyl)-N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide has a molecular weight of 288.39 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 79190769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).