3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide

C18H19NO4S4 — CID 24894778

IUPAC3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCCSC(=S)SCC(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C18H19NO4S4/c1-3-25-18(24)26-12-17(20)13-5-4-6-16(11-13)27(21,22)19-14-7-9-15(23-2)10-8-14/h4-11,19H,3,12H2,1-2H3
InChIKeyAOMSINXRCCMAEK-UHFFFAOYSA-N
MW441.62 g/mol
LogP4.45
Rot. Bonds8

About 3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide

3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 24894778) has the molecular formula C18H19NO4S4 and a molecular weight of 441.62 g/mol. Its IUPAC name is 3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID24894778
Molecular FormulaC18H19NO4S4
Molecular Weight441.62 g/mol
Exact Mass441.02
IUPAC Name3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCCSC(=S)SCC(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C18H19NO4S4/c1-3-25-18(24)26-12-17(20)13-5-4-6-16(11-13)27(21,22)19-14-7-9-15(23-2)10-8-14/h4-11,19H,3,12H2,1-2H3
InChIKeyAOMSINXRCCMAEK-UHFFFAOYSA-N
XLogP4.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-Methoxyphenyl)sulfamoyl]benzoic acid
CID 766535
5-{[(4-Ethoxyphenyl)amino]sulfonyl}-2-methylbenzamide
CID 1332096
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-benzofuran-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
CID 11538378
S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]ethyl] ethanethioate
CID 11604452
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
3-[(4-methoxyphenyl)sulfamoyl]-N-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 18114197
Ethyl 2-[4-(4-methoxy-phenylsulfamoyl)-phenyl]-2-oxoethyl trithiocarbonate
CID 24894777
Ethyl 2-[4-(N-4-methoxy-phenyl-N-methyl-sulfamoyl)-phenyl]-2-oxoethyl trithiocarbonate
CID 24895007

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide (CID 24894778) is 3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide is CCSC(=S)SCC(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1.
What is the InChIKey of 3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is AOMSINXRCCMAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S4/c1-3-25-18(24)26-12-17(20)13-5-4-6-16(11-13)27(21,22)19-14-7-9-15(23-2)10-8-14/h4-11,19H,3,12H2,1-2H3.
What are the key properties of 3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide?
3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 441.62 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 24894778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).