3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide

C13H21FN2O2S — CID 55172499

IUPAC3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
SMILESCC(C)CC(C)NS(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C13H21FN2O2S/c1-9(2)6-10(3)16-19(17,18)12-4-5-13(14)11(7-12)8-15/h4-5,7,9-10,16H,6,8,15H2,1-3H3
InChIKeySWIRLWHCFZOXLL-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.00
Rot. Bonds6

About 3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide

3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide (PubChem CID 55172499) has the molecular formula C13H21FN2O2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
PubChem CID55172499
Molecular FormulaC13H21FN2O2S
Molecular Weight288.39 g/mol
Exact Mass288.13
IUPAC Name3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
SMILESCC(C)CC(C)NS(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C13H21FN2O2S/c1-9(2)6-10(3)16-19(17,18)12-4-5-13(14)11(7-12)8-15/h4-5,7,9-10,16H,6,8,15H2,1-3H3
InChIKeySWIRLWHCFZOXLL-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-4-fluorobenzenesulfonamide
CID 63289077
3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 106083184
3-(aminomethyl)-N-(1-ethoxypropan-2-yl)-4-fluorobenzenesulfonamide
CID 63288410
3-(aminomethyl)-4-chloro-5-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 106028820
3-(aminomethyl)-4-fluoro-N-[1-(furan-2-yl)propan-2-yl]benzenesulfonamide
CID 63288766
3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide
CID 28716883
4-bromo-3-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 107649944
3-(aminomethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 63287982
N-[(2R)-1-aminopropan-2-yl]-3,4-difluorobenzenesulfonamide
CID 104873374
3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide
CID 115325164
3-(aminomethyl)-N-[2-(dimethylamino)propyl]-4-fluorobenzenesulfonamide
CID 63288638
N-(4-bromopentan-2-yl)-3,4-difluorobenzenesulfonamide
CID 113376804

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide (CID 55172499) is 3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide is CC(C)CC(C)NS(=O)(=O)c1ccc(F)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide?
The InChIKey is SWIRLWHCFZOXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2S/c1-9(2)6-10(3)16-19(17,18)12-4-5-13(14)11(7-12)8-15/h4-5,7,9-10,16H,6,8,15H2,1-3H3.
What are the key properties of 3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide?
3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide has a molecular weight of 288.39 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 55172499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).