3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide

C10H13F3N2O2S2 — CID 106433696

IUPAC3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
SMILESNCc1cccc(S(=O)(=O)NCCSC(F)(F)F)c1
InChIInChI=1S/C10H13F3N2O2S2/c11-10(12,13)18-5-4-15-19(16,17)9-3-1-2-8(6-9)7-14/h1-3,6,15H,4-5,7,14H2
InChIKeyFMXOIEVUWRJVFK-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.68
Rot. Bonds6

About 3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide

3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide (PubChem CID 106433696) has the molecular formula C10H13F3N2O2S2 and a molecular weight of 314.35 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
PubChem CID106433696
Molecular FormulaC10H13F3N2O2S2
Molecular Weight314.35 g/mol
Exact Mass314.04
IUPAC Name3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
SMILESNCc1cccc(S(=O)(=O)NCCSC(F)(F)F)c1
InChIInChI=1S/C10H13F3N2O2S2/c11-10(12,13)18-5-4-15-19(16,17)9-3-1-2-8(6-9)7-14/h1-3,6,15H,4-5,7,14H2
InChIKeyFMXOIEVUWRJVFK-UHFFFAOYSA-N
XLogP1.68
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.68
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

4-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106430233
3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093703
4-(aminomethyl)-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433784
3-propanoyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 103823487
4-amino-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 75406437
3-(aminomethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 16786055
3-(aminomethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106335796
2-[[3-(aminomethyl)phenyl]sulfonylamino]ethylurea
CID 83116227
3-(aminomethyl)-N-(2,2-difluoroethyl)benzenesulfonamide
CID 115406483
3-(aminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082233
3-bromo-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106432524
3-(aminomethyl)-N-[2-(dimethylsulfamoyl)ethyl]benzenesulfonamide
CID 106335914

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide (CID 106433696) is 3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide is NCc1cccc(S(=O)(=O)NCCSC(F)(F)F)c1.
What is the InChIKey of 3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The InChIKey is FMXOIEVUWRJVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S2/c11-10(12,13)18-5-4-15-19(16,17)9-3-1-2-8(6-9)7-14/h1-3,6,15H,4-5,7,14H2.
What are the key properties of 3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide has a molecular weight of 314.35 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106433696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).