[2-(benzylamino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate

C20H22N2O6S — CID 2123256

IUPAC[2-(benzylamino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)NCc1ccccc1
InChIInChI=1S/C20H22N2O6S/c23-18-9-8-16(29(26,27)22-10-4-5-11-22)12-17(18)20(25)28-14-19(24)21-13-15-6-2-1-3-7-15/h1-3,6-9,12,23H,4-5,10-11,13-14H2,(H,21,24)
InChIKeyNDBFTSNLIVLVKT-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.65
Rot. Bonds7

About [2-(benzylamino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate

[2-(benzylamino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2123256) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2123256
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)NCc1ccccc1
InChIInChI=1S/C20H22N2O6S/c23-18-9-8-16(29(26,27)22-10-4-5-11-22)12-17(18)20(25)28-14-19(24)21-13-15-6-2-1-3-7-15/h1-3,6-9,12,23H,4-5,10-11,13-14H2,(H,21,24)
InChIKeyNDBFTSNLIVLVKT-UHFFFAOYSA-N
XLogP1.65
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599269
[2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 3586596
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 3970101
[2-(benzylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514219
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2636856
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545042
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 23931463
(2-morpholin-4-yl-2-oxoethyl) 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 23798235
2-phenylethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 1124170
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 4842229
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 16540356
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 7902125

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate (CID 2123256) is [2-(benzylamino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is NDBFTSNLIVLVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c23-18-9-8-16(29(26,27)22-10-4-5-11-22)12-17(18)20(25)28-14-19(24)21-13-15-6-2-1-3-7-15/h1-3,6-9,12,23H,4-5,10-11,13-14H2,(H,21,24).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
[2-(benzylamino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 418.47 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2123256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).