[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

C23H22N2O5S2 — CID 16512718

IUPAC[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2CC3)c1
InChIInChI=1S/C23H22N2O5S2/c1-25(2)32(28,29)18-8-5-7-17(13-18)24-21(26)14-30-23(27)20-12-16-11-10-15-6-3-4-9-19(15)22(16)31-20/h3-9,12-13H,10-11,14H2,1-2H3,(H,24,26)
InChIKeyDVIGPPAFMJLQHO-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.56
Rot. Bonds6

About [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (PubChem CID 16512718) has the molecular formula C23H22N2O5S2 and a molecular weight of 470.57 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
PubChem CID16512718
Molecular FormulaC23H22N2O5S2
Molecular Weight470.57 g/mol
Exact Mass470.10
IUPAC Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2CC3)c1
InChIInChI=1S/C23H22N2O5S2/c1-25(2)32(28,29)18-8-5-7-17(13-18)24-21(26)14-30-23(27)20-12-16-11-10-15-6-3-4-9-19(15)22(16)31-20/h3-9,12-13H,10-11,14H2,1-2H3,(H,24,26)
InChIKeyDVIGPPAFMJLQHO-UHFFFAOYSA-N
XLogP3.56
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate with MolForge

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 16512729
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 16512864
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 16516830
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8902745
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7618941
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790208
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1-benzofuran-5-carboxylate
CID 38243392
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253243
[2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512837
trans-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020632
[2-(3-methylsulfonylanilino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984690
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528295

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (CID 16512718) is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2CC3)c1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The InChIKey is DVIGPPAFMJLQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S2/c1-25(2)32(28,29)18-8-5-7-17(13-18)24-21(26)14-30-23(27)20-12-16-11-10-15-6-3-4-9-19(15)22(16)31-20/h3-9,12-13H,10-11,14H2,1-2H3,(H,24,26).
What are the key properties of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 16512718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).