S-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate

C16H14FNO4S2 — CID 11689172

IUPACS-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C16H14FNO4S2/c1-11(19)23-10-16(20)12-5-7-15(8-6-12)24(21,22)18-14-4-2-3-13(17)9-14/h2-9,18H,10H2,1H3
InChIKeyKAEWSZSVNUEEPR-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.09
Rot. Bonds6

About S-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate (PubChem CID 11689172) has the molecular formula C16H14FNO4S2 and a molecular weight of 367.42 g/mol. Its IUPAC name is S-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
PubChem CID11689172
Molecular FormulaC16H14FNO4S2
Molecular Weight367.42 g/mol
Exact Mass367.03
IUPAC NameS-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C16H14FNO4S2/c1-11(19)23-10-16(20)12-5-7-15(8-6-12)24(21,22)18-14-4-2-3-13(17)9-14/h2-9,18H,10H2,1H3
InChIKeyKAEWSZSVNUEEPR-UHFFFAOYSA-N
XLogP3.09
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11603343
S-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate
CID 58599182
N,N-diethyl-4-[(3-fluorophenyl)sulfamoyl]benzamide
CID 47946318
S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11553823
S-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 89220456
S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate
CID 11624484
N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)sulfamoyl]benzamide
CID 109060108
S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 58599201
N-butyl-4-[(3-fluorophenyl)sulfamoyl]-N-methylbenzamide
CID 109061451
S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate
CID 10584638
4-(ethylaminomethyl)-N-(3-fluorophenyl)benzenesulfonamide
CID 28715922
4-[(3,4-dimethylphenyl)sulfamoyl]-N-(3-fluorophenyl)benzamide
CID 26579304

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate (CID 11689172) is S-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1.
What is the InChIKey of S-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is KAEWSZSVNUEEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4S2/c1-11(19)23-10-16(20)12-5-7-15(8-6-12)24(21,22)18-14-4-2-3-13(17)9-14/h2-9,18H,10H2,1H3.
What are the key properties of S-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 367.42 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11689172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).