3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide

C14H23FN2O2S — CID 115325164

IUPAC3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide
SMILESCC(C)CCCCNS(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C14H23FN2O2S/c1-11(2)5-3-4-8-17-20(18,19)13-6-7-14(15)12(9-13)10-16/h6-7,9,11,17H,3-5,8,10,16H2,1-2H3
InChIKeyVSUFDOHKEXTGPX-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.39
Rot. Bonds8

About 3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide

3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide (PubChem CID 115325164) has the molecular formula C14H23FN2O2S and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide
PubChem CID115325164
Molecular FormulaC14H23FN2O2S
Molecular Weight302.42 g/mol
Exact Mass302.15
IUPAC Name3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide
SMILESCC(C)CCCCNS(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C14H23FN2O2S/c1-11(2)5-3-4-8-17-20(18,19)13-6-7-14(15)12(9-13)10-16/h6-7,9,11,17H,3-5,8,10,16H2,1-2H3
InChIKeyVSUFDOHKEXTGPX-UHFFFAOYSA-N
XLogP2.39
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide
CID 28716883
3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 114141430
3-(aminomethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 63287982
3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 28716684
3-amino-4-methyl-N-(5-methylhexyl)benzenesulfonamide
CID 115324605
3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide
CID 82847480
3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 55172499
3-(aminomethyl)-N-[2-(ethylsulfamoyl)ethyl]-4-fluorobenzenesulfonamide
CID 106335878
3-(aminomethyl)-N-[2-(dimethylamino)propyl]-4-fluorobenzenesulfonamide
CID 63288638
2-[[3-(aminomethyl)-4-fluorophenyl]sulfonylamino]ethylurea
CID 83117043
3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide
CID 115324593
4-chloro-N-(4-methylpentyl)benzenesulfonamide
CID 3318500

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide (CID 115325164) is 3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide is CC(C)CCCCNS(=O)(=O)c1ccc(F)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide?
The InChIKey is VSUFDOHKEXTGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O2S/c1-11(2)5-3-4-8-17-20(18,19)13-6-7-14(15)12(9-13)10-16/h6-7,9,11,17H,3-5,8,10,16H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide?
3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide has a molecular weight of 302.42 g/mol, XLogP of 2.39, 8 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-(5-methylhexyl)benzenesulfonamide is sourced from PubChem (CID 115325164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).