[2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate

C21H23N3O7S — CID 3586596

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1
InChIInChI=1S/C21H23N3O7S/c1-14(25)22-15-4-6-16(7-5-15)23-20(27)13-31-21(28)18-12-17(8-9-19(18)26)32(29,30)24-10-2-3-11-24/h4-9,12,26H,2-3,10-11,13H2,1H3,(H,22,25)(H,23,27)
InChIKeyNPZSMFSYVVCRAV-UHFFFAOYSA-N
MW461.50 g/mol
LogP1.93
Rot. Bonds7

About [2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate

[2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 3586596) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID3586596
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1
InChIInChI=1S/C21H23N3O7S/c1-14(25)22-15-4-6-16(7-5-15)23-20(27)13-31-21(28)18-12-17(8-9-19(18)26)32(29,30)24-10-2-3-11-24/h4-9,12,26H,2-3,10-11,13H2,1H3,(H,22,25)(H,23,27)
InChIKeyNPZSMFSYVVCRAV-UHFFFAOYSA-N
XLogP1.93
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 3970101
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-hydroxy-4-methylbenzoate
CID 2611743
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 16540356
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 23931463
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 16528404
[2-(benzylamino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 2123256
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-aminonaphthalene-2-carboxylate
CID 23828494
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 5139843
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-bromobenzoate
CID 2416258
[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] 3-methylbenzoate
CID 2563126

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate (CID 3586596) is [2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate is CC(=O)Nc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is NPZSMFSYVVCRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-14(25)22-15-4-6-16(7-5-15)23-20(27)13-31-21(28)18-12-17(8-9-19(18)26)32(29,30)24-10-2-3-11-24/h4-9,12,26H,2-3,10-11,13H2,1H3,(H,22,25)(H,23,27).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
[2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 461.50 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3586596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).