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

C20H22N2O7S — CID 2452505

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1
InChIInChI=1S/C20H22N2O7S/c1-28-15-6-4-14(5-7-15)21-19(24)13-29-20(25)17-12-16(8-9-18(17)23)30(26,27)22-10-2-3-11-22/h4-9,12,23H,2-3,10-11,13H2,1H3,(H,21,24)
InChIKeyHPLHTVFIJXOJHJ-UHFFFAOYSA-N
MW434.47 g/mol
LogP1.98
Rot. Bonds7

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

[2-(4-methoxyanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2452505) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2452505
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1
InChIInChI=1S/C20H22N2O7S/c1-28-15-6-4-14(5-7-15)21-19(24)13-29-20(25)17-12-16(8-9-18(17)23)30(26,27)22-10-2-3-11-22/h4-9,12,23H,2-3,10-11,13H2,1H3,(H,21,24)
InChIKeyHPLHTVFIJXOJHJ-UHFFFAOYSA-N
XLogP1.98
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 2123466
5-(2,3-dihydro-1H-indole-1-sulfonyl)-2-methoxybenzoic acid
CID 832238
4-{2-[4-(Pyrrolidine-1-sulfonyl)-phenoxy]-acetylamino}-benzoic acid ethyl ester
CID 1084214
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2118503
[2-[2-(Difluoromethoxy)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2399399
[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 2445100
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 2999240
[2-(4-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 3970101
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 4262839
[2-(2-Chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate
CID 4690074
[2-[4-(Diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 4830648
[2-(2-Methoxy-5-methylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 4854130

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate (CID 2452505) is [2-(4-methoxyanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate is COc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is HPLHTVFIJXOJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-28-15-6-4-14(5-7-15)21-19(24)13-29-20(25)17-12-16(8-9-18(17)23)30(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-(4-methoxyanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
[2-(4-methoxyanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 434.47 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2452505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).