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

C11H15F3N2O3S2 — CID 106433784

IUPAC4-(aminomethyl)-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
SMILESCOc1cc(CN)ccc1S(=O)(=O)NCCSC(F)(F)F
InChIInChI=1S/C11H15F3N2O3S2/c1-19-9-6-8(7-15)2-3-10(9)21(17,18)16-4-5-20-11(12,13)14/h2-3,6,16H,4-5,7,15H2,1H3
InChIKeyBAZHYULBONTRAI-UHFFFAOYSA-N
MW344.38 g/mol
LogP1.69
Rot. Bonds7

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

4-(aminomethyl)-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide (PubChem CID 106433784) has the molecular formula C11H15F3N2O3S2 and a molecular weight of 344.38 g/mol. Its IUPAC name is 4-(aminomethyl)-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
PubChem CID106433784
Molecular FormulaC11H15F3N2O3S2
Molecular Weight344.38 g/mol
Exact Mass344.05
IUPAC Name4-(aminomethyl)-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
SMILESCOc1cc(CN)ccc1S(=O)(=O)NCCSC(F)(F)F
InChIInChI=1S/C11H15F3N2O3S2/c1-19-9-6-8(7-15)2-3-10(9)21(17,18)16-4-5-20-11(12,13)14/h2-3,6,16H,4-5,7,15H2,1H3
InChIKeyBAZHYULBONTRAI-UHFFFAOYSA-N
XLogP1.69
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
4-(aminomethyl)-2-methoxy-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055671
3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433696
5-(aminomethyl)-3-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433770
5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433714
4-(aminomethyl)-2-methoxy-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031507
4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079744
4-(aminomethyl)-2-methoxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 106054609
2-methoxy-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 102704604
4-(aminomethyl)-2-methoxy-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
CID 106091011
4-(aminomethyl)-N-[(5-chlorothiophen-2-yl)methyl]-2-methoxybenzenesulfonamide
CID 102704632
4-(aminomethyl)-2-methoxy-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106411185

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide (CID 106433784) is 4-(aminomethyl)-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide is COc1cc(CN)ccc1S(=O)(=O)NCCSC(F)(F)F.
What is the InChIKey of 4-(aminomethyl)-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The InChIKey is BAZHYULBONTRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3S2/c1-19-9-6-8(7-15)2-3-10(9)21(17,18)16-4-5-20-11(12,13)14/h2-3,6,16H,4-5,7,15H2,1H3.
What are the key properties of 4-(aminomethyl)-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
4-(aminomethyl)-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide has a molecular weight of 344.38 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106433784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).