5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide

C13H21FN2O2S2 — CID 106093679

IUPAC5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
SMILESCSCCCCCNS(=O)(=O)c1cc(CN)ccc1F
InChIInChI=1S/C13H21FN2O2S2/c1-19-8-4-2-3-7-16-20(17,18)13-9-11(10-15)5-6-12(13)14/h5-6,9,16H,2-4,7-8,10,15H2,1H3
InChIKeyLUAFTJAFQYRXPX-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.10
Rot. Bonds9

About 5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide

5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide (PubChem CID 106093679) has the molecular formula C13H21FN2O2S2 and a molecular weight of 320.46 g/mol. Its IUPAC name is 5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
PubChem CID106093679
Molecular FormulaC13H21FN2O2S2
Molecular Weight320.46 g/mol
Exact Mass320.10
IUPAC Name5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
SMILESCSCCCCCNS(=O)(=O)c1cc(CN)ccc1F
InChIInChI=1S/C13H21FN2O2S2/c1-19-8-4-2-3-7-16-20(17,18)13-9-11(10-15)5-6-12(13)14/h5-6,9,16H,2-4,7-8,10,15H2,1H3
InChIKeyLUAFTJAFQYRXPX-UHFFFAOYSA-N
XLogP2.10
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077995
3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093703
5-(hydroxymethyl)-2-methyl-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106002448
2-fluoro-4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078152
3-amino-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 107343575
4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 104922244
3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 114141430
N-(6-aminohexyl)-2,5-difluorobenzenesulfonamide
CID 107844397
5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078070
3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63981154
4-(aminomethyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide
CID 106054066
2-(aminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 106066338

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide (CID 106093679) is 5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide is CSCCCCCNS(=O)(=O)c1cc(CN)ccc1F.
What is the InChIKey of 5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide?
The InChIKey is LUAFTJAFQYRXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2S2/c1-19-8-4-2-3-7-16-20(17,18)13-9-11(10-15)5-6-12(13)14/h5-6,9,16H,2-4,7-8,10,15H2,1H3.
What are the key properties of 5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide?
5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide has a molecular weight of 320.46 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide is sourced from PubChem (CID 106093679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).