[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-hydroxy-4-methylbenzoate

C20H22N2O6S — CID 2611743

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(O)c1
InChIInChI=1S/C20H22N2O6S/c1-14-4-9-17(18(23)12-14)20(25)28-13-19(24)21-15-5-7-16(8-6-15)29(26,27)22-10-2-3-11-22/h4-9,12,23H,2-3,10-11,13H2,1H3,(H,21,24)
InChIKeyCVSUCNWEEVPETM-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.28
Rot. Bonds6

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-hydroxy-4-methylbenzoate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-hydroxy-4-methylbenzoate (PubChem CID 2611743) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-hydroxy-4-methylbenzoate
PubChem CID2611743
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(O)c1
InChIInChI=1S/C20H22N2O6S/c1-14-4-9-17(18(23)12-14)20(25)28-13-19(24)21-15-5-7-16(8-6-15)29(26,27)22-10-2-3-11-22/h4-9,12,23H,2-3,10-11,13H2,1H3,(H,21,24)
InChIKeyCVSUCNWEEVPETM-UHFFFAOYSA-N
XLogP2.28
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 16540356
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methylbenzoate
CID 2563126
[2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 3586596
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 16528404
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 3970101
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-aminonaphthalene-2-carboxylate
CID 23828494
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,3-dimethylbenzoate
CID 2572351
[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509221
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-bromobenzoate
CID 2416258
[2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611638
[2-(4-ethylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611776
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-chloro-2-hydroxybenzoate
CID 71904864

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-hydroxy-4-methylbenzoate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-hydroxy-4-methylbenzoate (CID 2611743) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-hydroxy-4-methylbenzoate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(O)c1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-hydroxy-4-methylbenzoate?
The InChIKey is CVSUCNWEEVPETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-14-4-9-17(18(23)12-14)20(25)28-13-19(24)21-15-5-7-16(8-6-15)29(26,27)22-10-2-3-11-22/h4-9,12,23H,2-3,10-11,13H2,1H3,(H,21,24).
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-hydroxy-4-methylbenzoate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-hydroxy-4-methylbenzoate has a molecular weight of 418.47 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 2611743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).