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

C10H13F3N2O2S2 — CID 106430233

IUPAC4-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
SMILESNCc1ccc(S(=O)(=O)NCCSC(F)(F)F)cc1
InChIInChI=1S/C10H13F3N2O2S2/c11-10(12,13)18-6-5-15-19(16,17)9-3-1-8(7-14)2-4-9/h1-4,15H,5-7,14H2
InChIKeyKWXORRQHCNYCQG-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.68
Rot. Bonds6

About 4-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide

4-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide (PubChem CID 106430233) has the molecular formula C10H13F3N2O2S2 and a molecular weight of 314.35 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
PubChem CID106430233
Molecular FormulaC10H13F3N2O2S2
Molecular Weight314.35 g/mol
Exact Mass314.04
IUPAC Name4-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
SMILESNCc1ccc(S(=O)(=O)NCCSC(F)(F)F)cc1
InChIInChI=1S/C10H13F3N2O2S2/c11-10(12,13)18-6-5-15-19(16,17)9-3-1-8(7-14)2-4-9/h1-4,15H,5-7,14H2
InChIKeyKWXORRQHCNYCQG-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

3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433696
4-amino-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 75406437
4-(methylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106430253
6-amino-N-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-sulfonamide
CID 114187255
4-(aminomethyl)-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433784
3-bromo-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106432524
4-(aminomethyl)-N-(3-hydroxypropyl)benzenesulfonamide
CID 102537257
5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433714
5-(aminomethyl)-3-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433770
6-(propylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-sulfonamide
CID 106432842
3-propanoyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 103823487
N-[2-[[4-(aminomethyl)phenyl]sulfonylamino]ethyl]acetamide
CID 43552821

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide (CID 106430233) is 4-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide is NCc1ccc(S(=O)(=O)NCCSC(F)(F)F)cc1.
What is the InChIKey of 4-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The InChIKey is KWXORRQHCNYCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S2/c11-10(12,13)18-6-5-15-19(16,17)9-3-1-8(7-14)2-4-9/h1-4,15H,5-7,14H2.
What are the key properties of 4-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
4-(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 4-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106430233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).