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

C18H18N2O7S2 — CID 22694712

IUPACmethyl 2-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(N2C(=O)C(C)CS2(=O)=O)cc1
InChIInChI=1S/C18H18N2O7S2/c1-12-11-28(23,24)20(17(12)21)13-7-9-14(10-8-13)29(25,26)19-16-6-4-3-5-15(16)18(22)27-2/h3-10,12,19H,11H2,1-2H3
InChIKeyGQXNVTRAICCEDO-UHFFFAOYSA-N
MW438.48 g/mol
LogP1.59
Rot. Bonds5

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

methyl 2-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate (PubChem CID 22694712) has the molecular formula C18H18N2O7S2 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl 2-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate
PubChem CID22694712
Molecular FormulaC18H18N2O7S2
Molecular Weight438.48 g/mol
Exact Mass438.06
IUPAC Namemethyl 2-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(N2C(=O)C(C)CS2(=O)=O)cc1
InChIInChI=1S/C18H18N2O7S2/c1-12-11-28(23,24)20(17(12)21)13-7-9-14(10-8-13)29(25,26)19-16-6-4-3-5-15(16)18(22)27-2/h3-10,12,19H,11H2,1-2H3
InChIKeyGQXNVTRAICCEDO-UHFFFAOYSA-N
XLogP1.59
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-chloro-3-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylamino]benzoate
CID 42271987
N-(2-ethoxyphenyl)-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694695
N-(5-chloro-2-methoxyphenyl)-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694689
4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-quinolin-8-ylbenzenesulfonamide
CID 42271498
4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 21004841
4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 42227729
methyl 2-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423372
methyl 2-[[4-(cyclopropanecarbonyl)phenyl]sulfonylamino]benzoate
CID 110424063
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694717
methyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]-2-methylbenzoate
CID 100538749
N-(2-methyl-4-pyridinyl)-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21004845
N-[2-(2-fluorophenyl)ethyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzenesulfonamide
CID 42271929

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate?
The IUPAC name of methyl 2-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate (CID 22694712) is methyl 2-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate?
The canonical SMILES for methyl 2-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate is COC(=O)c1ccccc1NS(=O)(=O)c1ccc(N2C(=O)C(C)CS2(=O)=O)cc1.
What is the InChIKey of methyl 2-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate?
The InChIKey is GQXNVTRAICCEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7S2/c1-12-11-28(23,24)20(17(12)21)13-7-9-14(10-8-13)29(25,26)19-16-6-4-3-5-15(16)18(22)27-2/h3-10,12,19H,11H2,1-2H3.
What are the key properties of methyl 2-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate?
methyl 2-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate has a molecular weight of 438.48 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 22694712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).