S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate

C17H15NO6S2 — CID 11639772

IUPACS-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H15NO6S2/c1-11(19)25-9-15(20)12-2-4-13(5-3-12)18-26(21,22)14-6-7-16-17(8-14)24-10-23-16/h2-8,18H,9-10H2,1H3
InChIKeyIKRNUIDHOVUXLH-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.68
Rot. Bonds6

About S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate (PubChem CID 11639772) has the molecular formula C17H15NO6S2 and a molecular weight of 393.44 g/mol. Its IUPAC name is S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
PubChem CID11639772
Molecular FormulaC17H15NO6S2
Molecular Weight393.44 g/mol
Exact Mass393.03
IUPAC NameS-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H15NO6S2/c1-11(19)25-9-15(20)12-2-4-13(5-3-12)18-26(21,22)14-6-7-16-17(8-14)24-10-23-16/h2-8,18H,9-10H2,1H3
InChIKeyIKRNUIDHOVUXLH-UHFFFAOYSA-N
XLogP2.68
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)benzenesulfonamide
CID 713216
S-[2-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11280414
Thioacetic acid S-{2-oxo-2-[4-(4-trifluoromethoxy-benzenesulfonylamino)-phenyl]-ethyl}ester
CID 11430433
S-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
CID 11509729
S-[2-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
CID 11538378
S-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11625086
S-[2-oxo-2-[4-[[3-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate
CID 11690588
S-[2-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11697190
2-[4-(3-Benzodioxyl-sulfamoyl)-phenyl]-2-oxoethyl ethyl trithiocarbonate
CID 24895008
N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]phenyl]methanesulfonamide
CID 8085697
N-(4-acetylphenyl)-4-methoxybenzenesulfonamide
CID 743413
N-(3-acetylphenyl)-3,4-dimethoxybenzenesulfonamide
CID 768970

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate (CID 11639772) is S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is IKRNUIDHOVUXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6S2/c1-11(19)25-9-15(20)12-2-4-13(5-3-12)18-26(21,22)14-6-7-16-17(8-14)24-10-23-16/h2-8,18H,9-10H2,1H3.
What are the key properties of S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 393.44 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11639772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).