ethyl 4-[[2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate

C20H22N2O7S2 — CID 22695222

IUPACethyl 4-[[2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc1
InChIInChI=1S/C20H22N2O7S2/c1-4-29-20(24)15-5-7-16(8-6-15)21-31(27,28)19-13(2)11-17(12-14(19)3)22-18(23)9-10-30(22,25)26/h5-8,11-12,21H,4,9-10H2,1-3H3
InChIKeyNOJYOCDMUDAEGV-UHFFFAOYSA-N
MW466.54 g/mol
LogP2.35
Rot. Bonds6

About ethyl 4-[[2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate

ethyl 4-[[2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate (PubChem CID 22695222) has the molecular formula C20H22N2O7S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is ethyl 4-[[2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate
PubChem CID22695222
Molecular FormulaC20H22N2O7S2
Molecular Weight466.54 g/mol
Exact Mass466.09
IUPAC Nameethyl 4-[[2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc1
InChIInChI=1S/C20H22N2O7S2/c1-4-29-20(24)15-5-7-16(8-6-15)21-31(27,28)19-13(2)11-17(12-14(19)3)22-18(23)9-10-30(22,25)26/h5-8,11-12,21H,4,9-10H2,1-3H3
InChIKeyNOJYOCDMUDAEGV-UHFFFAOYSA-N
XLogP2.35
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate with MolForge

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Related Compounds

N-(4-bromo-3-methylphenyl)-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22695218
N-(2-ethylphenyl)-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694604
ethyl 4-[[4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonylamino]benzoate
CID 21005380
N-(2-methoxyethyl)-2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995624
N-[4-[[2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]phenyl]acetamide
CID 20996020
propyl 4-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
CID 2227574
ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate
CID 7526497
ethyl 4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]benzoate
CID 2236611
ethyl 4-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoate
CID 5302755
ethyl 4-[[4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 22694953
ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate
CID 7400931
ethyl 4-[(2-methyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl)sulfonylamino]benzoate
CID 53182855

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[[2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate (CID 22695222) is ethyl 4-[[2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[[2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[[2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc1.
What is the InChIKey of ethyl 4-[[2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate?
The InChIKey is NOJYOCDMUDAEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S2/c1-4-29-20(24)15-5-7-16(8-6-15)21-31(27,28)19-13(2)11-17(12-14(19)3)22-18(23)9-10-30(22,25)26/h5-8,11-12,21H,4,9-10H2,1-3H3.
What are the key properties of ethyl 4-[[2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate?
ethyl 4-[[2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate has a molecular weight of 466.54 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 22695222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).