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

C17H16FNO4S2 — CID 11603343

IUPACS-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)c(C)c2)cc1
InChIInChI=1S/C17H16FNO4S2/c1-11-9-14(5-8-16(11)18)19-25(22,23)15-6-3-13(4-7-15)17(21)10-24-12(2)20/h3-9,19H,10H2,1-2H3
InChIKeyVQXWNGAGYJGBBH-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.40
Rot. Bonds6

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

S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate (PubChem CID 11603343) has the molecular formula C17H16FNO4S2 and a molecular weight of 381.45 g/mol. Its IUPAC name is S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
PubChem CID11603343
Molecular FormulaC17H16FNO4S2
Molecular Weight381.45 g/mol
Exact Mass381.05
IUPAC NameS-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)c(C)c2)cc1
InChIInChI=1S/C17H16FNO4S2/c1-11-9-14(5-8-16(11)18)19-25(22,23)15-6-3-13(4-7-15)17(21)10-24-12(2)20/h3-9,19H,10H2,1-2H3
InChIKeyVQXWNGAGYJGBBH-UHFFFAOYSA-N
XLogP3.40
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.40
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-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11689172
4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzoic acid
CID 62811238
S-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 89220456
4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 62812698
S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate
CID 11624484
3,5-dichloro-N-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 175722864
S-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate
CID 58599182
3-acetyl-N-(4-fluoro-3-methylphenyl)benzenesulfonamide
CID 62813585
2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenoxy]acetic acid
CID 169440658
S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11553823
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)benzamide
CID 42053342
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 37064256

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate (CID 11603343) is S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)c(C)c2)cc1.
What is the InChIKey of S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is VQXWNGAGYJGBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4S2/c1-11-9-14(5-8-16(11)18)19-25(22,23)15-6-3-13(4-7-15)17(21)10-24-12(2)20/h3-9,19H,10H2,1-2H3.
What are the key properties of S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 381.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11603343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).