methyl 4-[[[2-[4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyacetyl]amino]methyl]benzoate

C22H19ClN2O7S2 — CID 25042935

IUPACmethyl 4-[[[2-[4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)cc1
InChIInChI=1S/C22H19ClN2O7S2/c1-31-21(27)15-4-2-14(3-5-15)12-24-19(26)13-32-22(28)16-6-8-17(9-7-16)25-34(29,30)20-11-10-18(23)33-20/h2-11,25H,12-13H2,1H3,(H,24,26)
InChIKeyZGPORYNAPWNUKI-UHFFFAOYSA-N
MW522.99 g/mol
LogP3.46
Rot. Bonds9

About methyl 4-[[[2-[4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyacetyl]amino]methyl]benzoate

methyl 4-[[[2-[4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyacetyl]amino]methyl]benzoate (PubChem CID 25042935) has the molecular formula C22H19ClN2O7S2 and a molecular weight of 522.99 g/mol. Its IUPAC name is methyl 4-[[[2-[4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyacetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyacetyl]amino]methyl]benzoate
PubChem CID25042935
Molecular FormulaC22H19ClN2O7S2
Molecular Weight522.99 g/mol
Exact Mass522.03
IUPAC Namemethyl 4-[[[2-[4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)cc1
InChIInChI=1S/C22H19ClN2O7S2/c1-31-21(27)15-4-2-14(3-5-15)12-24-19(26)13-32-22(28)16-6-8-17(9-7-16)25-34(29,30)20-11-10-18(23)33-20/h2-11,25H,12-13H2,1H3,(H,24,26)
InChIKeyZGPORYNAPWNUKI-UHFFFAOYSA-N
XLogP3.46
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[[2-[4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyacetyl]amino]methyl]benzoate with MolForge

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Related Compounds

1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2512361
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
CID 2358193
1-[4-[(5-chlorothiophen-2-yl)sulfonylamino]phenyl]-3-[(4-fluorophenyl)methyl]urea
CID 44759858
methyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate
CID 7669974
4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate
CID 7040231
5-chloro-N-[4-(sulfamoylmethyl)phenyl]thiophene-2-sulfonamide
CID 24650329
methyl 4-[[[2-[2-(2,6-dichlorophenyl)acetyl]oxyacetyl]amino]methyl]benzoate
CID 8013614
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2407774
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584207
methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonylamino]benzoate
CID 60749436
ethyl 4-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]benzoate
CID 16553849

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyacetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyacetyl]amino]methyl]benzoate (CID 25042935) is methyl 4-[[[2-[4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyacetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyacetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyacetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)cc1.
What is the InChIKey of methyl 4-[[[2-[4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyacetyl]amino]methyl]benzoate?
The InChIKey is ZGPORYNAPWNUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O7S2/c1-31-21(27)15-4-2-14(3-5-15)12-24-19(26)13-32-22(28)16-6-8-17(9-7-16)25-34(29,30)20-11-10-18(23)33-20/h2-11,25H,12-13H2,1H3,(H,24,26).
What are the key properties of methyl 4-[[[2-[4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyacetyl]amino]methyl]benzoate?
methyl 4-[[[2-[4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyacetyl]amino]methyl]benzoate has a molecular weight of 522.99 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyacetyl]amino]methyl]benzoate is sourced from PubChem (CID 25042935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).