3-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]sulfonylamino]benzamide

C18H18N2O4S4 — CID 24894779

IUPAC3-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]sulfonylamino]benzamide
SMILESCCSC(=S)SCC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(N)=O)c2)c1
InChIInChI=1S/C18H18N2O4S4/c1-2-26-18(25)27-11-16(21)12-5-4-8-15(10-12)28(23,24)20-14-7-3-6-13(9-14)17(19)22/h3-10,20H,2,11H2,1H3,(H2,19,22)
InChIKeyIMTBCRKFPTWXLU-UHFFFAOYSA-N
MW454.62 g/mol
LogP3.54
Rot. Bonds8

About 3-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]sulfonylamino]benzamide

3-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]sulfonylamino]benzamide (PubChem CID 24894779) has the molecular formula C18H18N2O4S4 and a molecular weight of 454.62 g/mol. Its IUPAC name is 3-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]sulfonylamino]benzamide.

Molecular Properties

Compound Name3-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]sulfonylamino]benzamide
PubChem CID24894779
Molecular FormulaC18H18N2O4S4
Molecular Weight454.62 g/mol
Exact Mass454.01
IUPAC Name3-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]sulfonylamino]benzamide
SMILESCCSC(=S)SCC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(N)=O)c2)c1
InChIInChI=1S/C18H18N2O4S4/c1-2-26-18(25)27-11-16(21)12-5-4-8-15(10-12)28(23,24)20-14-7-3-6-13(9-14)17(19)22/h3-10,20H,2,11H2,1H3,(H2,19,22)
InChIKeyIMTBCRKFPTWXLU-UHFFFAOYSA-N
XLogP3.54
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11501517
S-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11588699
S-[2-[4-(benzenesulfonamido)phenyl]-2-oxoethyl] ethanethioate
CID 11638839
S-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11667696
3-[(2,5-Dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 967593
2-(4-Benzenesulfonylamino-phenyl)-2-oxoethyl ethyl trithiocarbonate
CID 24894639
2-[3-(4-Chloro-benzenesulfonylamino)-phenyl]-2-oxoethyl ethyl trithiocarbonate
CID 24895006
2-(3-Benzenesulfonylamino-phenyl)-2-oxoethyl ethyl trithiocarbonate
CID 24895190
N-(3-Acetylphenyl)-4-methylbenzenesulfonamide
CID 220585
N-(3-acetylphenyl)-3-[(dimethylamino)sulfonyl]benzamide
CID 2221777
2-Methyl-5-{[(3-methylphenyl)amino]sulfonyl}benzamide
CID 3404053
3-[[3-(Trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 25694624

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]sulfonylamino]benzamide?
The IUPAC name of 3-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]sulfonylamino]benzamide (CID 24894779) is 3-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]sulfonylamino]benzamide.
What is the SMILES notation for 3-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]sulfonylamino]benzamide?
The canonical SMILES for 3-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]sulfonylamino]benzamide is CCSC(=S)SCC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(N)=O)c2)c1.
What is the InChIKey of 3-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]sulfonylamino]benzamide?
The InChIKey is IMTBCRKFPTWXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S4/c1-2-26-18(25)27-11-16(21)12-5-4-8-15(10-12)28(23,24)20-14-7-3-6-13(9-14)17(19)22/h3-10,20H,2,11H2,1H3,(H2,19,22).
What are the key properties of 3-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]sulfonylamino]benzamide?
3-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]sulfonylamino]benzamide has a molecular weight of 454.62 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]sulfonylamino]benzamide is sourced from PubChem (CID 24894779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).