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

C18H19NO4S4 — CID 24894777

IUPAC4-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCCSC(=S)SCC(=O)c1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C18H19NO4S4/c1-3-25-18(24)26-12-17(20)13-4-10-16(11-5-13)27(21,22)19-14-6-8-15(23-2)9-7-14/h4-11,19H,3,12H2,1-2H3
InChIKeyPOHBVAZCXWBXPA-UHFFFAOYSA-N
MW441.62 g/mol
LogP4.45
Rot. Bonds8

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

4-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 24894777) has the molecular formula C18H19NO4S4 and a molecular weight of 441.62 g/mol. Its IUPAC name is 4-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID24894777
Molecular FormulaC18H19NO4S4
Molecular Weight441.62 g/mol
Exact Mass441.02
IUPAC Name4-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCCSC(=S)SCC(=O)c1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C18H19NO4S4/c1-3-25-18(24)26-12-17(20)13-4-10-16(11-5-13)27(21,22)19-14-6-8-15(23-2)9-7-14/h4-11,19H,3,12H2,1-2H3
InChIKeyPOHBVAZCXWBXPA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 4-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide (CID 24894777) is 4-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide is CCSC(=S)SCC(=O)c1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of 4-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is POHBVAZCXWBXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S4/c1-3-25-18(24)26-12-17(20)13-4-10-16(11-5-13)27(21,22)19-14-6-8-15(23-2)9-7-14/h4-11,19H,3,12H2,1-2H3.
What are the key properties of 4-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide?
4-(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 4-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 24894777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).