N-(1,3-benzodioxol-5-yl)-3-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzenesulfonamide

C18H17NO5S4 — CID 24895008

IUPACN-(1,3-benzodioxol-5-yl)-3-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzenesulfonamide
SMILESCCSC(=S)SCC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H17NO5S4/c1-2-26-18(25)27-10-15(20)12-4-3-5-14(8-12)28(21,22)19-13-6-7-16-17(9-13)24-11-23-16/h3-9,19H,2,10-11H2,1H3
InChIKeyWKZSYTYBAIJRJA-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.17
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-3-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzenesulfonamide

N-(1,3-benzodioxol-5-yl)-3-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzenesulfonamide (PubChem CID 24895008) has the molecular formula C18H17NO5S4 and a molecular weight of 455.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzenesulfonamide
PubChem CID24895008
Molecular FormulaC18H17NO5S4
Molecular Weight455.60 g/mol
Exact Mass455.00
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzenesulfonamide
SMILESCCSC(=S)SCC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H17NO5S4/c1-2-26-18(25)27-10-15(20)12-4-3-5-14(8-12)28(21,22)19-13-6-7-16-17(9-13)24-11-23-16/h3-9,19H,2,10-11H2,1H3
InChIKeyWKZSYTYBAIJRJA-UHFFFAOYSA-N
XLogP4.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(1,3-benzodioxol-5-yl)-3-(2-ethylsulfanylcarbothioylsulfanylacetyl)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

4-acetyl-N-(1,3-benzodioxol-5-yl)benzenesulfonamide
CID 2486492
S-[2-[4-(1,3-benzodioxol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
CID 11639772
3-((1,3-Dioxaindan-5-yl)sulfamoyl)benzoic acid
CID 2161805
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide
CID 858777
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide
CID 858780
N-(1,3-benzodioxol-5-yl)-3-(diethylsulfamoyl)benzamide
CID 1087778
N-(1,3-benzodioxol-5-yl)-3-(dipropylsulfamoyl)benzamide
CID 2582397
Ethyl 2-[4-(4-methoxy-phenylsulfamoyl)-phenyl]-2-oxoethyl trithiocarbonate
CID 24894777
Ethyl 2-[3-(4-methoxy-phenylsulfamoyl)-phenyl]-2-oxoethyl trithiocarbonate
CID 24894778
N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide
CID 858778
4-acetyl-N-(6-acetyl-1,3-benzodioxol-5-yl)benzenesulfonamide
CID 2649934
5-[(1,3-benzodioxol-5-ylamino)sulfonyl]-N,2-dimethylbenzamide
CID 6457694

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzenesulfonamide (CID 24895008) is N-(1,3-benzodioxol-5-yl)-3-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzenesulfonamide is CCSC(=S)SCC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzenesulfonamide?
The InChIKey is WKZSYTYBAIJRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S4/c1-2-26-18(25)27-10-15(20)12-4-3-5-14(8-12)28(21,22)19-13-6-7-16-17(9-13)24-11-23-16/h3-9,19H,2,10-11H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzenesulfonamide?
N-(1,3-benzodioxol-5-yl)-3-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzenesulfonamide has a molecular weight of 455.60 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(2-ethylsulfanylcarbothioylsulfanylacetyl)benzenesulfonamide is sourced from PubChem (CID 24895008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).