5-(aminomethyl)-3-fluoro-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide

C13H21FN2O2S2 — CID 106064732

IUPAC5-(aminomethyl)-3-fluoro-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCC(C)CNS(=O)(=O)c1cc(CN)cc(F)c1C
InChIInChI=1S/C13H21FN2O2S2/c1-9(8-19-3)7-16-20(17,18)13-5-11(6-15)4-12(14)10(13)2/h4-5,9,16H,6-8,15H2,1-3H3
InChIKeyZFMYQKDYJRLIBK-UHFFFAOYSA-N
MW320.46 g/mol
LogP1.87
Rot. Bonds7

About 5-(aminomethyl)-3-fluoro-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide

5-(aminomethyl)-3-fluoro-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 106064732) has the molecular formula C13H21FN2O2S2 and a molecular weight of 320.46 g/mol. Its IUPAC name is 5-(aminomethyl)-3-fluoro-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-3-fluoro-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID106064732
Molecular FormulaC13H21FN2O2S2
Molecular Weight320.46 g/mol
Exact Mass320.10
IUPAC Name5-(aminomethyl)-3-fluoro-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCC(C)CNS(=O)(=O)c1cc(CN)cc(F)c1C
InChIInChI=1S/C13H21FN2O2S2/c1-9(8-19-3)7-16-20(17,18)13-5-11(6-15)4-12(14)10(13)2/h4-5,9,16H,6-8,15H2,1-3H3
InChIKeyZFMYQKDYJRLIBK-UHFFFAOYSA-N
XLogP1.87
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064853
5-(aminomethyl)-3-fluoro-2-methyl-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106090613
5-(aminomethyl)-N-(2,3-dimethylbutyl)-2,3-difluorobenzenesulfonamide
CID 105122469
5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079695
4-(aminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)thiophene-2-sulfonamide
CID 106064908
5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide
CID 106053966
5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide
CID 106051739
5-(aminomethyl)-N-(cyclohexylmethyl)-3-fluoro-2-methylbenzenesulfonamide
CID 106027797
3-fluoro-5-(hydroxymethyl)-2-methyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83145540
5-(aminomethyl)-3-fluoro-N-(5-methoxypentyl)-2-methylbenzenesulfonamide
CID 106092701
5-(aminomethyl)-N-(2-methoxypropyl)-2,3-dimethylbenzenesulfonamide
CID 102701453
4-amino-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63982011

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-fluoro-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-3-fluoro-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (CID 106064732) is 5-(aminomethyl)-3-fluoro-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-3-fluoro-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-3-fluoro-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide is CSCC(C)CNS(=O)(=O)c1cc(CN)cc(F)c1C.
What is the InChIKey of 5-(aminomethyl)-3-fluoro-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is ZFMYQKDYJRLIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2S2/c1-9(8-19-3)7-16-20(17,18)13-5-11(6-15)4-12(14)10(13)2/h4-5,9,16H,6-8,15H2,1-3H3.
What are the key properties of 5-(aminomethyl)-3-fluoro-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
5-(aminomethyl)-3-fluoro-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 320.46 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-fluoro-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 106064732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).