4-amino-N-ethyl-3-(4-fluorophenyl)sulfanylbenzenesulfonamide

C14H15FN2O2S2 — CID 82901758

IUPAC4-amino-N-ethyl-3-(4-fluorophenyl)sulfanylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(Sc2ccc(F)cc2)c1
InChIInChI=1S/C14H15FN2O2S2/c1-2-17-21(18,19)12-7-8-13(16)14(9-12)20-11-5-3-10(15)4-6-11/h3-9,17H,2,16H2,1H3
InChIKeyNTSHTSQTQIANIO-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.86
Rot. Bonds5

About 4-amino-N-ethyl-3-(4-fluorophenyl)sulfanylbenzenesulfonamide

4-amino-N-ethyl-3-(4-fluorophenyl)sulfanylbenzenesulfonamide (PubChem CID 82901758) has the molecular formula C14H15FN2O2S2 and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-amino-N-ethyl-3-(4-fluorophenyl)sulfanylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-ethyl-3-(4-fluorophenyl)sulfanylbenzenesulfonamide
PubChem CID82901758
Molecular FormulaC14H15FN2O2S2
Molecular Weight326.42 g/mol
Exact Mass326.06
IUPAC Name4-amino-N-ethyl-3-(4-fluorophenyl)sulfanylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(Sc2ccc(F)cc2)c1
InChIInChI=1S/C14H15FN2O2S2/c1-2-17-21(18,19)12-7-8-13(16)14(9-12)20-11-5-3-10(15)4-6-11/h3-9,17H,2,16H2,1H3
InChIKeyNTSHTSQTQIANIO-UHFFFAOYSA-N
XLogP2.86
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-ethyl-3-(5-methylpyrimidin-2-yl)sulfanylbenzenesulfonamide
CID 82902678
4-amino-N-ethyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide
CID 82902671
4-amino-N-ethyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)benzenesulfonamide
CID 82901187
4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethylbenzenesulfonamide
CID 82902204
4-amino-N-ethyl-3-(3-hydroxypropylsulfanyl)benzenesulfonamide
CID 82901626
4-amino-3-(2,2-difluoroethylamino)-N-ethylbenzenesulfonamide
CID 82901311
4-amino-N-ethyl-3-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide
CID 82901263
4-amino-N-ethyl-3-hydroxybenzenesulfonamide
CID 82901390
4-amino-3-(4-methoxyphenyl)sulfanyl-N-methylbenzenesulfonamide
CID 82901760
3-amino-N-ethyl-4-hydroxybenzenesulfonamide;hydrochloride
CID 53432788
4-amino-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 82843843
4-amino-3-[2-(dimethylamino)propylamino]-N-ethylbenzenesulfonamide
CID 82900023

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-ethyl-3-(4-fluorophenyl)sulfanylbenzenesulfonamide?
The IUPAC name of 4-amino-N-ethyl-3-(4-fluorophenyl)sulfanylbenzenesulfonamide (CID 82901758) is 4-amino-N-ethyl-3-(4-fluorophenyl)sulfanylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-ethyl-3-(4-fluorophenyl)sulfanylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-ethyl-3-(4-fluorophenyl)sulfanylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(N)c(Sc2ccc(F)cc2)c1.
What is the InChIKey of 4-amino-N-ethyl-3-(4-fluorophenyl)sulfanylbenzenesulfonamide?
The InChIKey is NTSHTSQTQIANIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S2/c1-2-17-21(18,19)12-7-8-13(16)14(9-12)20-11-5-3-10(15)4-6-11/h3-9,17H,2,16H2,1H3.
What are the key properties of 4-amino-N-ethyl-3-(4-fluorophenyl)sulfanylbenzenesulfonamide?
4-amino-N-ethyl-3-(4-fluorophenyl)sulfanylbenzenesulfonamide has a molecular weight of 326.42 g/mol, XLogP of 2.86, 5 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-fluorophenyl)sulfanylbenzenesulfonamide is sourced from PubChem (CID 82901758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).