3-bromo-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide

C9H8BrClF3NO2S2 — CID 106432524

IUPAC3-bromo-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCSC(F)(F)F)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C9H8BrClF3NO2S2/c10-7-5-6(1-2-8(7)11)19(16,17)15-3-4-18-9(12,13)14/h1-2,5,15H,3-4H2
InChIKeyMVTIXRBJVJDHPN-UHFFFAOYSA-N
MW398.65 g/mol
LogP3.63
Rot. Bonds5

About 3-bromo-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide

3-bromo-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide (PubChem CID 106432524) has the molecular formula C9H8BrClF3NO2S2 and a molecular weight of 398.65 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
PubChem CID106432524
Molecular FormulaC9H8BrClF3NO2S2
Molecular Weight398.65 g/mol
Exact Mass396.88
IUPAC Name3-bromo-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCSC(F)(F)F)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C9H8BrClF3NO2S2/c10-7-5-6(1-2-8(7)11)19(16,17)15-3-4-18-9(12,13)14/h1-2,5,15H,3-4H2
InChIKeyMVTIXRBJVJDHPN-UHFFFAOYSA-N
XLogP3.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.65
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 75406437
5,6-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-sulfonamide
CID 113239619
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide
CID 112842777
4-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106430233
3-bromo-N-(5-bromopentyl)-4-chlorobenzenesulfonamide
CID 107323027
3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid
CID 106605107
4-(methylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106430253
3-bromo-4-chloro-N-[2-(ethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120708859
3-bromo-4-chloro-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 106545043
3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433696
6-amino-N-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-sulfonamide
CID 114187255
3-bromo-4-chloro-N-(3-cyclopentylpropyl)benzenesulfonamide
CID 106012518

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide (CID 106432524) is 3-bromo-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide is O=S(=O)(NCCSC(F)(F)F)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The InChIKey is MVTIXRBJVJDHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClF3NO2S2/c10-7-5-6(1-2-8(7)11)19(16,17)15-3-4-18-9(12,13)14/h1-2,5,15H,3-4H2.
What are the key properties of 3-bromo-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
3-bromo-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide has a molecular weight of 398.65 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106432524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).