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

C10H12BrF3N2O2S2 — CID 106425771

IUPAC3-amino-5-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H12BrF3N2O2S2/c1-6-8(15)4-7(11)5-9(6)20(17,18)16-2-3-19-10(12,13)14/h4-5,16H,2-3,15H2,1H3
InChIKeySTAUJRCGPAIDIV-UHFFFAOYSA-N
MW393.25 g/mol
LogP2.87
Rot. Bonds5

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

3-amino-5-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide (PubChem CID 106425771) has the molecular formula C10H12BrF3N2O2S2 and a molecular weight of 393.25 g/mol. Its IUPAC name is 3-amino-5-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
PubChem CID106425771
Molecular FormulaC10H12BrF3N2O2S2
Molecular Weight393.25 g/mol
Exact Mass391.95
IUPAC Name3-amino-5-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H12BrF3N2O2S2/c1-6-8(15)4-7(11)5-9(6)20(17,18)16-2-3-19-10(12,13)14/h4-5,16H,2-3,15H2,1H3
InChIKeySTAUJRCGPAIDIV-UHFFFAOYSA-N
XLogP2.87
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(5-bromo-2-fluorophenyl)-2-methylbenzenesulfonamide
CID 43555519
3-amino-N-(5-bromo-2-methylphenyl)-4-fluorobenzenesulfonamide
CID 43805827
5-amino-N-(5-bromo-2-methylphenyl)-2,4-difluorobenzenesulfonamide
CID 43805835
5-amino-N-(5-bromo-2-methylphenyl)-2-fluorobenzenesulfonamide
CID 43805854
3-amino-N-(5-bromo-2-methylphenyl)-5-fluorobenzenesulfonamide
CID 63321704
5-amino-N-(5-bromo-2-methylphenyl)-2,3-difluorobenzenesulfonamide
CID 65020556
5-amino-3-bromo-2-fluoro-N-(4-fluoro-2-methylphenyl)benzenesulfonamide
CID 65517912
5-amino-3-bromo-2-fluoro-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
CID 65518355
5-amino-3-bromo-N-(5-bromo-2-methylphenyl)-2-fluorobenzenesulfonamide
CID 65518528
5-amino-3-bromo-N-[(4-bromophenyl)methyl]-2-fluorobenzenesulfonamide
CID 65518715
5-amino-3-bromo-2-fluoro-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 65518748
5-amino-3-bromo-2-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 65518749

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-amino-5-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide (CID 106425771) is 3-amino-5-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-5-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide is Cc1c(N)cc(Br)cc1S(=O)(=O)NCCSC(F)(F)F.
What is the InChIKey of 3-amino-5-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The InChIKey is STAUJRCGPAIDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N2O2S2/c1-6-8(15)4-7(11)5-9(6)20(17,18)16-2-3-19-10(12,13)14/h4-5,16H,2-3,15H2,1H3.
What are the key properties of 3-amino-5-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
3-amino-5-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide has a molecular weight of 393.25 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106425771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).