3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide

C12H16F4N2O2S — CID 115515200

IUPAC3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCCC(F)(F)F)cc(N)c1F
InChIInChI=1S/C12H16F4N2O2S/c1-8-6-9(7-10(17)11(8)13)21(19,20)18-5-3-2-4-12(14,15)16/h6-7,18H,2-5,17H2,1H3
InChIKeySAOMOAZVUPSQBI-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.73
Rot. Bonds6

About 3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide

3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide (PubChem CID 115515200) has the molecular formula C12H16F4N2O2S and a molecular weight of 328.33 g/mol. Its IUPAC name is 3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
PubChem CID115515200
Molecular FormulaC12H16F4N2O2S
Molecular Weight328.33 g/mol
Exact Mass328.09
IUPAC Name3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCCC(F)(F)F)cc(N)c1F
InChIInChI=1S/C12H16F4N2O2S/c1-8-6-9(7-10(17)11(8)13)21(19,20)18-5-3-2-4-12(14,15)16/h6-7,18H,2-5,17H2,1H3
InChIKeySAOMOAZVUPSQBI-UHFFFAOYSA-N
XLogP2.73
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide
CID 106308683
3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 113306253
3-amino-4-fluoro-5-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333389
3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421409
3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 115421066
3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide
CID 106139797
3-amino-4-fluoro-5-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 115421303
5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515228
4-fluoro-3-methyl-5-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 81428139
3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide
CID 115421509
3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 115421550
3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421211

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide (CID 115515200) is 3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide is Cc1cc(S(=O)(=O)NCCCCC(F)(F)F)cc(N)c1F.
What is the InChIKey of 3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The InChIKey is SAOMOAZVUPSQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N2O2S/c1-8-6-9(7-10(17)11(8)13)21(19,20)18-5-3-2-4-12(14,15)16/h6-7,18H,2-5,17H2,1H3.
What are the key properties of 3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide has a molecular weight of 328.33 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide is sourced from PubChem (CID 115515200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).