2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide

C13H21FN2O2S2 — CID 106077995

IUPAC2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
SMILESCNCc1ccc(F)c(S(=O)(=O)NCCCCSC)c1
InChIInChI=1S/C13H21FN2O2S2/c1-15-10-11-5-6-12(14)13(9-11)20(17,18)16-7-3-4-8-19-2/h5-6,9,15-16H,3-4,7-8,10H2,1-2H3
InChIKeyQKRBCQHRFVTOJA-UHFFFAOYSA-N
MW320.46 g/mol
LogP1.97
Rot. Bonds9

About 2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide

2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide (PubChem CID 106077995) has the molecular formula C13H21FN2O2S2 and a molecular weight of 320.46 g/mol. Its IUPAC name is 2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
PubChem CID106077995
Molecular FormulaC13H21FN2O2S2
Molecular Weight320.46 g/mol
Exact Mass320.10
IUPAC Name2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
SMILESCNCc1ccc(F)c(S(=O)(=O)NCCCCSC)c1
InChIInChI=1S/C13H21FN2O2S2/c1-15-10-11-5-6-12(14)13(9-11)20(17,18)16-7-3-4-8-19-2/h5-6,9,15-16H,3-4,7-8,10H2,1-2H3
InChIKeyQKRBCQHRFVTOJA-UHFFFAOYSA-N
XLogP1.97
TPSA58.20 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 ≤ 51.97
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-4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078152
5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093679
N-(3,3-dimethylbutyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 106085441
2,4-difluoro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 106066209
2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063664
5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078070
3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077992
5-(hydroxymethyl)-2-methyl-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106002448
1-[4-(methylaminomethyl)phenyl]-N-(4-methylsulfanylbutyl)methanesulfonamide
CID 106078230
N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 79189657
3-amino-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 107343575
4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 104922244

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide?
The IUPAC name of 2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide (CID 106077995) is 2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide is CNCc1ccc(F)c(S(=O)(=O)NCCCCSC)c1.
What is the InChIKey of 2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide?
The InChIKey is QKRBCQHRFVTOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2S2/c1-15-10-11-5-6-12(14)13(9-11)20(17,18)16-7-3-4-8-19-2/h5-6,9,15-16H,3-4,7-8,10H2,1-2H3.
What are the key properties of 2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide?
2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide has a molecular weight of 320.46 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide is sourced from PubChem (CID 106077995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).