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

C17H15ClN2O7S2 — CID 22694528

IUPACmethyl 4-chloro-3-[[4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)c1
InChIInChI=1S/C17H15ClN2O7S2/c1-27-17(22)11-2-7-14(18)15(10-11)19-29(25,26)13-5-3-12(4-6-13)20-16(21)8-9-28(20,23)24/h2-7,10,19H,8-9H2,1H3
InChIKeyJIDSWDWTRRGABD-UHFFFAOYSA-N
MW458.90 g/mol
LogP1.99
Rot. Bonds5

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

methyl 4-chloro-3-[[4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate (PubChem CID 22694528) has the molecular formula C17H15ClN2O7S2 and a molecular weight of 458.90 g/mol. Its IUPAC name is methyl 4-chloro-3-[[4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate
PubChem CID22694528
Molecular FormulaC17H15ClN2O7S2
Molecular Weight458.90 g/mol
Exact Mass458.00
IUPAC Namemethyl 4-chloro-3-[[4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)c1
InChIInChI=1S/C17H15ClN2O7S2/c1-27-17(22)11-2-7-14(18)15(10-11)19-29(25,26)13-5-3-12(4-6-13)20-16(21)8-9-28(20,23)24/h2-7,10,19H,8-9H2,1H3
InChIKeyJIDSWDWTRRGABD-UHFFFAOYSA-N
XLogP1.99
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-chloro-3-[[4-(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-chloro-5-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694530
N-(2,5-dimethylphenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694978
N-(4-chlorophenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694496
N-(4-bromo-2-fluorophenyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21004652
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694529
N-(2-chlorophenyl)-2-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20996101
2-chloro-N-methoxy-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 110618030
methyl 4-chloro-3-(piperidin-1-ylsulfonylamino)benzoate
CID 110705948
methyl 4-chloro-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoate
CID 100506055
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
N-(1,3-benzodioxol-5-yl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694994

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate (CID 22694528) is methyl 4-chloro-3-[[4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate is COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[[4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate?
The InChIKey is JIDSWDWTRRGABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O7S2/c1-27-17(22)11-2-7-14(18)15(10-11)19-29(25,26)13-5-3-12(4-6-13)20-16(21)8-9-28(20,23)24/h2-7,10,19H,8-9H2,1H3.
What are the key properties of methyl 4-chloro-3-[[4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate?
methyl 4-chloro-3-[[4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate has a molecular weight of 458.90 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 22694528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).