N-(2-tert-butylsulfanylethyl)-2,3,4-trifluorobenzenesulfonamide

C12H16F3NO2S2 — CID 3682594

IUPACN-(2-tert-butylsulfanylethyl)-2,3,4-trifluorobenzenesulfonamide
SMILESCC(C)(C)SCCNS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H16F3NO2S2/c1-12(2,3)19-7-6-16-20(17,18)9-5-4-8(13)10(14)11(9)15/h4-5,16H,6-7H2,1-3H3
InChIKeyMRFXVSIYISPUKY-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.91
Rot. Bonds5

About N-(2-tert-butylsulfanylethyl)-2,3,4-trifluorobenzenesulfonamide

N-(2-tert-butylsulfanylethyl)-2,3,4-trifluorobenzenesulfonamide (PubChem CID 3682594) has the molecular formula C12H16F3NO2S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-2,3,4-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-2,3,4-trifluorobenzenesulfonamide
PubChem CID3682594
Molecular FormulaC12H16F3NO2S2
Molecular Weight327.39 g/mol
Exact Mass327.06
IUPAC NameN-(2-tert-butylsulfanylethyl)-2,3,4-trifluorobenzenesulfonamide
SMILESCC(C)(C)SCCNS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H16F3NO2S2/c1-12(2,3)19-7-6-16-20(17,18)9-5-4-8(13)10(14)11(9)15/h4-5,16H,6-7H2,1-3H3
InChIKeyMRFXVSIYISPUKY-UHFFFAOYSA-N
XLogP2.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide
CID 95177267
2,3,4-trifluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502000
N-(2-tert-butylsulfanylethyl)-4-methylsulfanylbenzenesulfonamide
CID 2231398
2,3,4-trifluoro-N-(5-hydroxypentyl)benzenesulfonamide
CID 107319503
2,3,4-trifluoro-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 2572415
3-amino-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 107343575
2,3,4-trifluoro-N-[3-(2-hydroxyethoxy)propyl]benzenesulfonamide
CID 104600560
2,3,4-trifluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
CID 66181163
2,3,4-trifluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 3813210
N-(2-tert-butylsulfanylethyl)-4-cyanobenzenesulfonamide
CID 2805758
N-(2-tert-butylsulfanylethyl)-4-ethoxybenzenesulfonamide
CID 2197976
3-amino-2,4-difluoro-N-(3-methylbutyl)benzenesulfonamide
CID 107343096

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-2,3,4-trifluorobenzenesulfonamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-2,3,4-trifluorobenzenesulfonamide (CID 3682594) is N-(2-tert-butylsulfanylethyl)-2,3,4-trifluorobenzenesulfonamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-2,3,4-trifluorobenzenesulfonamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-2,3,4-trifluorobenzenesulfonamide is CC(C)(C)SCCNS(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-2,3,4-trifluorobenzenesulfonamide?
The InChIKey is MRFXVSIYISPUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2S2/c1-12(2,3)19-7-6-16-20(17,18)9-5-4-8(13)10(14)11(9)15/h4-5,16H,6-7H2,1-3H3.
What are the key properties of N-(2-tert-butylsulfanylethyl)-2,3,4-trifluorobenzenesulfonamide?
N-(2-tert-butylsulfanylethyl)-2,3,4-trifluorobenzenesulfonamide has a molecular weight of 327.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-2,3,4-trifluorobenzenesulfonamide is sourced from PubChem (CID 3682594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).