[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate

C26H26ClN3O7S2 — CID 4839089

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C26H26ClN3O7S2/c27-23-13-8-20(16-24(23)38(33,34)28-17-19-6-2-1-3-7-19)26(32)37-18-25(31)29-21-9-11-22(12-10-21)39(35,36)30-14-4-5-15-30/h1-3,6-13,16,28H,4-5,14-15,17-18H2,(H,29,31)
InChIKeyMSAOODUZBNJQRS-UHFFFAOYSA-N
MW592.10 g/mol
LogP3.40
Rot. Bonds10

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate (PubChem CID 4839089) has the molecular formula C26H26ClN3O7S2 and a molecular weight of 592.10 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
PubChem CID4839089
Molecular FormulaC26H26ClN3O7S2
Molecular Weight592.10 g/mol
Exact Mass591.09
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C26H26ClN3O7S2/c27-23-13-8-20(16-24(23)38(33,34)28-17-19-6-2-1-3-7-19)26(32)37-18-25(31)29-21-9-11-22(12-10-21)39(35,36)30-14-4-5-15-30/h1-3,6-13,16,28H,4-5,14-15,17-18H2,(H,29,31)
InChIKeyMSAOODUZBNJQRS-UHFFFAOYSA-N
XLogP3.40
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.10
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-hydroxyanilino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 27908389
[2-(benzylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514219
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4802374
[2-(cyclohexylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2599580
[2-(2-chlorophenyl)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2383122
[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513890
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methylbenzoate
CID 2563126
2-methylprop-2-enyl 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 18098555
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
(3,3-dimethyl-2-oxobutyl) 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2599563
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2599452
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,6-dichlorobenzoate
CID 2489065

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate (CID 4839089) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate is O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The InChIKey is MSAOODUZBNJQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O7S2/c27-23-13-8-20(16-24(23)38(33,34)28-17-19-6-2-1-3-7-19)26(32)37-18-25(31)29-21-9-11-22(12-10-21)39(35,36)30-14-4-5-15-30/h1-3,6-13,16,28H,4-5,14-15,17-18H2,(H,29,31).
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate has a molecular weight of 592.10 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate is sourced from PubChem (CID 4839089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).