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

C22H26N2O7S — CID 4637026

IUPAC[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1
InChIInChI=1S/C22H26N2O7S/c1-30-17-6-4-16(5-7-17)10-11-23-21(26)15-31-22(27)19-14-18(8-9-20(19)25)32(28,29)24-12-2-3-13-24/h4-9,14,25H,2-3,10-13,15H2,1H3,(H,23,26)
InChIKeyNLSHUPCKJKZWDN-UHFFFAOYSA-N
MW462.52 g/mol
LogP1.70
Rot. Bonds9

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

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 4637026) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID4637026
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1
InChIInChI=1S/C22H26N2O7S/c1-30-17-6-4-16(5-7-17)10-11-23-21(26)15-31-22(27)19-14-18(8-9-20(19)25)32(28,29)24-12-2-3-13-24/h4-9,14,25H,2-3,10-13,15H2,1H3,(H,23,26)
InChIKeyNLSHUPCKJKZWDN-UHFFFAOYSA-N
XLogP1.70
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3,4-Dimethoxyphenyl)methylamino]-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate
CID 3956184
[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate
CID 2088727
(2-Oxo-2-pyrrolidin-1-ylethyl) 5-(diethylsulfamoyl)-2-hydroxybenzoate
CID 2361888
[2-(Tert-butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2435854
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2997764
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 2999280
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate
CID 2999615
[2-[2-(3,4-Dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate
CID 4057101
2-[[(2-Methoxyphenyl)methyl]amino]-2-oxoethyl 3-[(diethylamino)sulfonyl]benzoate
CID 7044363
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 24981109
[2-(4-Methoxyanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 2452505
2-Oxo-2-(tricyclo[3.3.1.13,7]dec-1-ylamino)ethyl 5-[(diethylamino)sulfonyl]-2-hydroxybenzoate
CID 5113069

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate (CID 4637026) is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate is COc1ccc(CCNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1.
What is the InChIKey of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is NLSHUPCKJKZWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-30-17-6-4-16(5-7-17)10-11-23-21(26)15-31-22(27)19-14-18(8-9-20(19)25)32(28,29)24-12-2-3-13-24/h4-9,14,25H,2-3,10-13,15H2,1H3,(H,23,26).
What are the key properties of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 462.52 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4637026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).