3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide

C11H17FN2O2S2 — CID 114141430

IUPAC3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCCCNS(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C11H17FN2O2S2/c1-17-6-2-5-14-18(15,16)10-3-4-11(12)9(7-10)8-13/h3-4,7,14H,2,5-6,8,13H2,1H3
InChIKeySVCAWEVOEJHBDA-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.32
Rot. Bonds7

About 3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide

3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 114141430) has the molecular formula C11H17FN2O2S2 and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID114141430
Molecular FormulaC11H17FN2O2S2
Molecular Weight292.40 g/mol
Exact Mass292.07
IUPAC Name3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCCCNS(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C11H17FN2O2S2/c1-17-6-2-5-14-18(15,16)10-3-4-11(12)9(7-10)8-13/h3-4,7,14H,2,5-6,8,13H2,1H3
InChIKeySVCAWEVOEJHBDA-UHFFFAOYSA-N
XLogP1.32
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 114141448
3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63981154
3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide
CID 115325164
3-(aminomethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 63287982
3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide
CID 28716883
3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 28716684
3-(aminomethyl)-N-(3-methylsulfanylpropyl)-4-propoxybenzenesulfonamide
CID 106066295
3-(aminomethyl)-N-[2-(ethylsulfamoyl)ethyl]-4-fluorobenzenesulfonamide
CID 106335878
2-[[3-(aminomethyl)-4-fluorophenyl]sulfonylamino]ethylurea
CID 83117043
5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093679
2-(aminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 106066338
3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667293

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide (CID 114141430) is 3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide is CSCCCNS(=O)(=O)c1ccc(F)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is SVCAWEVOEJHBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O2S2/c1-17-6-2-5-14-18(15,16)10-3-4-11(12)9(7-10)8-13/h3-4,7,14H,2,5-6,8,13H2,1H3.
What are the key properties of 3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide?
3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 292.40 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 114141430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).