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

C11H14BrF3N2O2S2 — CID 106433714

IUPAC5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
SMILESCc1cc(CN)cc(S(=O)(=O)NCCSC(F)(F)F)c1Br
InChIInChI=1S/C11H14BrF3N2O2S2/c1-7-4-8(6-16)5-9(10(7)12)21(18,19)17-2-3-20-11(13,14)15/h4-5,17H,2-3,6,16H2,1H3
InChIKeyZVAMSQJZAVVLJJ-UHFFFAOYSA-N
MW407.28 g/mol
LogP2.75
Rot. Bonds6

About 5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide

5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide (PubChem CID 106433714) has the molecular formula C11H14BrF3N2O2S2 and a molecular weight of 407.28 g/mol. Its IUPAC name is 5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
PubChem CID106433714
Molecular FormulaC11H14BrF3N2O2S2
Molecular Weight407.28 g/mol
Exact Mass405.96
IUPAC Name5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
SMILESCc1cc(CN)cc(S(=O)(=O)NCCSC(F)(F)F)c1Br
InChIInChI=1S/C11H14BrF3N2O2S2/c1-7-4-8(6-16)5-9(10(7)12)21(18,19)17-2-3-20-11(13,14)15/h4-5,17H,2-3,6,16H2,1H3
InChIKeyZVAMSQJZAVVLJJ-UHFFFAOYSA-N
XLogP2.75
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]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

5-(aminomethyl)-3-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433770
5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055720
4-(aminomethyl)-2-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433784
4-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106430233
3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433696
2-amino-4-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106425720
5-(aminomethyl)-2-bromo-N-(1-methoxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide
CID 106080773
5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide
CID 114365803
4-fluoro-2,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106150602
5-(aminomethyl)-2-bromo-3-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 114364644
5-(aminomethyl)-2-bromo-N-(3-ethylpentan-2-yl)-3-methylbenzenesulfonamide
CID 106063379
5-(aminomethyl)-2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013548

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide (CID 106433714) is 5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide is Cc1cc(CN)cc(S(=O)(=O)NCCSC(F)(F)F)c1Br.
What is the InChIKey of 5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The InChIKey is ZVAMSQJZAVVLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2O2S2/c1-7-4-8(6-16)5-9(10(7)12)21(18,19)17-2-3-20-11(13,14)15/h4-5,17H,2-3,6,16H2,1H3.
What are the key properties of 5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide has a molecular weight of 407.28 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106433714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).