4-amino-N-ethyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide

C12H17F3N2O3S — CID 82902346

IUPAC4-amino-N-ethyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(OCCCC(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O3S/c1-2-17-21(18,19)9-4-5-10(16)11(8-9)20-7-3-6-12(13,14)15/h4-5,8,17H,2-3,6-7,16H2,1H3
InChIKeyBQJPUKYDXAIWGI-UHFFFAOYSA-N
MW326.34 g/mol
LogP2.29
Rot. Bonds7

About 4-amino-N-ethyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide

4-amino-N-ethyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide (PubChem CID 82902346) has the molecular formula C12H17F3N2O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 4-amino-N-ethyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-ethyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide
PubChem CID82902346
Molecular FormulaC12H17F3N2O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC Name4-amino-N-ethyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(OCCCC(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O3S/c1-2-17-21(18,19)9-4-5-10(16)11(8-9)20-7-3-6-12(13,14)15/h4-5,8,17H,2-3,6-7,16H2,1H3
InChIKeyBQJPUKYDXAIWGI-UHFFFAOYSA-N
XLogP2.29
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.29
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

4-amino-N-ethyl-3-(3,3,3-trifluoropropoxy)benzenesulfonamide
CID 82954770
4-amino-N-methyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide
CID 82900533
4-amino-N-ethyl-3-(2-propoxyethoxy)benzenesulfonamide
CID 82900824
4-amino-N-ethyl-3-(3-methylbutan-2-yloxy)benzenesulfonamide
CID 82901044
4-methoxy-2-(4,4,4-trifluorobutoxy)aniline
CID 82788711
4-amino-N-ethyl-3-(2-methylphenoxy)benzenesulfonamide
CID 82903326
4-amino-3-cycloheptyloxy-N-ethylbenzenesulfonamide
CID 82902643
4-amino-3-(2-chlorophenoxy)-N-ethylbenzenesulfonamide
CID 82902167
4-amino-N-ethyl-3-hydroxybenzenesulfonamide
CID 82901390
2-amino-5-(ethylsulfamoyl)benzamide
CID 82478029
4-bromo-3-ethoxy-N-ethylbenzenesulfonamide
CID 39845206
4-ethylsulfonyl-2-propoxyaniline
CID 63670906

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-ethyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide?
The IUPAC name of 4-amino-N-ethyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide (CID 82902346) is 4-amino-N-ethyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-ethyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide?
The canonical SMILES for 4-amino-N-ethyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide is CCNS(=O)(=O)c1ccc(N)c(OCCCC(F)(F)F)c1.
What is the InChIKey of 4-amino-N-ethyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide?
The InChIKey is BQJPUKYDXAIWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3S/c1-2-17-21(18,19)9-4-5-10(16)11(8-9)20-7-3-6-12(13,14)15/h4-5,8,17H,2-3,6-7,16H2,1H3.
What are the key properties of 4-amino-N-ethyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide?
4-amino-N-ethyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide has a molecular weight of 326.34 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-ethyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide is sourced from PubChem (CID 82902346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).