3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide

C11H17FN2O2S2 — CID 112667293

IUPAC3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCSCCN(C)S(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C11H17FN2O2S2/c1-14(5-6-17-2)18(15,16)10-3-4-11(12)9(7-10)8-13/h3-4,7H,5-6,8,13H2,1-2H3
InChIKeyPOFFDTNPPXOVGS-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.27
Rot. Bonds6

About 3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide

3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide (PubChem CID 112667293) has the molecular formula C11H17FN2O2S2 and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
PubChem CID112667293
Molecular FormulaC11H17FN2O2S2
Molecular Weight292.40 g/mol
Exact Mass292.07
IUPAC Name3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCSCCN(C)S(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C11H17FN2O2S2/c1-14(5-6-17-2)18(15,16)10-3-4-11(12)9(7-10)8-13/h3-4,7H,5-6,8,13H2,1-2H3
InChIKeyPOFFDTNPPXOVGS-UHFFFAOYSA-N
XLogP1.27
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-4-fluoro-N-methyl-N-propylbenzenesulfonamide
CID 63287989
3-(aminomethyl)-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63288906
3-amino-N,4-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112656600
3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 114141430
3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 63288206
3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667033
3-(aminomethyl)-N-butyl-N-ethyl-4-fluorobenzenesulfonamide
CID 63288066
N-(2-aminoethyl)-3-chloro-4-fluoro-N-methylbenzenesulfonamide
CID 62685889
3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzenesulfonamide
CID 112664013
4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112666946
4-chloro-3-(ethylaminomethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115988345
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-2-methylsulfanylethanamine
CID 112657803

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide (CID 112667293) is 3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide is CSCCN(C)S(=O)(=O)c1ccc(F)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The InChIKey is POFFDTNPPXOVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O2S2/c1-14(5-6-17-2)18(15,16)10-3-4-11(12)9(7-10)8-13/h3-4,7H,5-6,8,13H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide has a molecular weight of 292.40 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 112667293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).