ethyl 4-[[4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonylamino]benzoate

C21H24N2O7S2 — CID 21005380

IUPACethyl 4-[[4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2C)cc1
InChIInChI=1S/C21H24N2O7S2/c1-5-30-19(24)15-6-8-16(9-7-15)22-32(28,29)18-11-10-17(12-14(18)2)23-20(25)21(3,4)13-31(23,26)27/h6-12,22H,5,13H2,1-4H3
InChIKeyPSUQIXPGDWPWEB-UHFFFAOYSA-N
MW480.56 g/mol
LogP2.68
Rot. Bonds6

About ethyl 4-[[4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonylamino]benzoate

ethyl 4-[[4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonylamino]benzoate (PubChem CID 21005380) has the molecular formula C21H24N2O7S2 and a molecular weight of 480.56 g/mol. Its IUPAC name is ethyl 4-[[4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonylamino]benzoate
PubChem CID21005380
Molecular FormulaC21H24N2O7S2
Molecular Weight480.56 g/mol
Exact Mass480.10
IUPAC Nameethyl 4-[[4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2C)cc1
InChIInChI=1S/C21H24N2O7S2/c1-5-30-19(24)15-6-8-16(9-7-15)22-32(28,29)18-11-10-17(12-14(18)2)23-20(25)21(3,4)13-31(23,26)27/h6-12,22H,5,13H2,1-4H3
InChIKeyPSUQIXPGDWPWEB-UHFFFAOYSA-N
XLogP2.68
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonylamino]benzoate with MolForge

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Related Compounds

4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 21005316
N-(2,4-dimethylphenyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide
CID 21005321
N-(2,5-dichlorophenyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide
CID 21005390
ethyl 4-[[2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate
CID 22695222
4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 21005017
4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 21005286
N-(3,4-dimethylphenyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20996826
N-(1,3-benzodioxol-5-ylmethyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylbenzenesulfonamide
CID 21005281
ethyl 4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]benzoate
CID 2236611
ethyl 4-[(3,7,7-trimethyl-5-oxo-8,9-dihydro-6H-carbazol-2-yl)sulfonylamino]benzoate
CID 20945784
ethyl 4-[(2,3-diaminophenyl)sulfonylamino]benzoate
CID 90419987
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
CID 26967680

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[[4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonylamino]benzoate (CID 21005380) is ethyl 4-[[4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[[4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2C)cc1.
What is the InChIKey of ethyl 4-[[4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonylamino]benzoate?
The InChIKey is PSUQIXPGDWPWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S2/c1-5-30-19(24)15-6-8-16(9-7-15)22-32(28,29)18-11-10-17(12-14(18)2)23-20(25)21(3,4)13-31(23,26)27/h6-12,22H,5,13H2,1-4H3.
What are the key properties of ethyl 4-[[4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonylamino]benzoate?
ethyl 4-[[4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonylamino]benzoate has a molecular weight of 480.56 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonylamino]benzoate is sourced from PubChem (CID 21005380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).