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

C19H21NO4S4 — CID 24895007

IUPAC3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
SMILESCCSC(=S)SCC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(OC)cc2)c1
InChIInChI=1S/C19H21NO4S4/c1-4-26-19(25)27-13-18(21)14-6-5-7-17(12-14)28(22,23)20(2)15-8-10-16(24-3)11-9-15/h5-12H,4,13H2,1-3H3
InChIKeyFIPYITCQUHBSCJ-UHFFFAOYSA-N
MW455.65 g/mol
LogP4.47
Rot. Bonds8

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

3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide (PubChem CID 24895007) has the molecular formula C19H21NO4S4 and a molecular weight of 455.65 g/mol. Its IUPAC name is 3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
PubChem CID24895007
Molecular FormulaC19H21NO4S4
Molecular Weight455.65 g/mol
Exact Mass455.04
IUPAC Name3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
SMILESCCSC(=S)SCC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(OC)cc2)c1
InChIInChI=1S/C19H21NO4S4/c1-4-26-19(25)27-13-18(21)14-6-5-7-17(12-14)28(22,23)20(2)15-8-10-16(24-3)11-9-15/h5-12H,4,13H2,1-3H3
InChIKeyFIPYITCQUHBSCJ-UHFFFAOYSA-N
XLogP4.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.65
LogP ≤ 54.47
H-Bond Donors ≤ 50
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 3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide (CID 24895007) is 3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide is CCSC(=S)SCC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(OC)cc2)c1.
What is the InChIKey of 3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide?
The InChIKey is FIPYITCQUHBSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S4/c1-4-26-19(25)27-13-18(21)14-6-5-7-17(12-14)28(22,23)20(2)15-8-10-16(24-3)11-9-15/h5-12H,4,13H2,1-3H3.
What are the key properties of 3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide?
3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide has a molecular weight of 455.65 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfanylcarbothioylsulfanylacetyl)-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 24895007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).