[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,3-dimethoxybenzoate

C21H24N2O7S — CID 42962825

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1OC
InChIInChI=1S/C21H24N2O7S/c1-28-18-7-5-6-17(20(18)29-2)21(25)30-14-19(24)22-15-8-10-16(11-9-15)31(26,27)23-12-3-4-13-23/h5-11H,3-4,12-14H2,1-2H3,(H,22,24)
InChIKeyPZMBMDLGRLSZAH-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.28
Rot. Bonds8

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,3-dimethoxybenzoate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,3-dimethoxybenzoate (PubChem CID 42962825) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,3-dimethoxybenzoate
PubChem CID42962825
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1OC
InChIInChI=1S/C21H24N2O7S/c1-28-18-7-5-6-17(20(18)29-2)21(25)30-14-19(24)22-15-8-10-16(11-9-15)31(26,27)23-12-3-4-13-23/h5-11H,3-4,12-14H2,1-2H3,(H,22,24)
InChIKeyPZMBMDLGRLSZAH-UHFFFAOYSA-N
XLogP2.28
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 16528404
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,3-dimethoxybenzamide
CID 51556740
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,3-dimethylbenzoate
CID 2572351
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-bromobenzoate
CID 2416258
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-phenoxybenzoate
CID 2346206
[2-(4-methoxyanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503626
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methoxybenzoate
CID 18776815
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,6-dichlorobenzoate
CID 2489065
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503755
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 5139843
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503619
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methylbenzoate
CID 2563126

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,3-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,3-dimethoxybenzoate (CID 42962825) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,3-dimethoxybenzoate is COc1cccc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1OC.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,3-dimethoxybenzoate?
The InChIKey is PZMBMDLGRLSZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-28-18-7-5-6-17(20(18)29-2)21(25)30-14-19(24)22-15-8-10-16(11-9-15)31(26,27)23-12-3-4-13-23/h5-11H,3-4,12-14H2,1-2H3,(H,22,24).
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,3-dimethoxybenzoate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,3-dimethoxybenzoate has a molecular weight of 448.50 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 42962825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).