[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate

C22H25NO8S — CID 55313929

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc(OC)c1OC
InChIInChI=1S/C22H25NO8S/c1-28-19-12-16(13-20(29-2)21(19)30-3)22(25)31-14-18(24)15-6-8-17(9-7-15)32(26,27)23-10-4-5-11-23/h6-9,12-13H,4-5,10-11,14H2,1-3H3
InChIKeyMBWLPBIQGLTODE-UHFFFAOYSA-N
MW463.51 g/mol
LogP2.54
Rot. Bonds9

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate (PubChem CID 55313929) has the molecular formula C22H25NO8S and a molecular weight of 463.51 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate
PubChem CID55313929
Molecular FormulaC22H25NO8S
Molecular Weight463.51 g/mol
Exact Mass463.13
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc(OC)c1OC
InChIInChI=1S/C22H25NO8S/c1-28-19-12-16(13-20(29-2)21(19)30-3)22(25)31-14-18(24)15-6-8-17(9-7-15)32(26,27)23-10-4-5-11-23/h6-9,12-13H,4-5,10-11,14H2,1-3H3
InChIKeyMBWLPBIQGLTODE-UHFFFAOYSA-N
XLogP2.54
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate
CID 2645986
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,5-dimethoxybenzoate
CID 2645690
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16534426
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 23853273
1-O-methyl 3-O-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55314712
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23909862
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate
CID 2640566
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate
CID 9386955
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310257
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553626
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513462

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate (CID 55313929) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is MBWLPBIQGLTODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO8S/c1-28-19-12-16(13-20(29-2)21(19)30-3)22(25)31-14-18(24)15-6-8-17(9-7-15)32(26,27)23-10-4-5-11-23/h6-9,12-13H,4-5,10-11,14H2,1-3H3.
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 463.51 g/mol, XLogP of 2.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 55313929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).