[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (2R)-2-phenoxypropanoate

C21H23NO6S — CID 8790952

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (2R)-2-phenoxypropanoate
SMILESC[C@@H](Oc1ccccc1)C(=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H23NO6S/c1-16(28-18-7-3-2-4-8-18)21(24)27-15-20(23)17-9-11-19(12-10-17)29(25,26)22-13-5-6-14-22/h2-4,7-12,16H,5-6,13-15H2,1H3/t16-/m1/s1
InChIKeySKNVSAUSMKCLQA-MRXNPFEDSA-N
MW417.48 g/mol
LogP2.66
Rot. Bonds8

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (2R)-2-phenoxypropanoate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (2R)-2-phenoxypropanoate (PubChem CID 8790952) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (2R)-2-phenoxypropanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (2R)-2-phenoxypropanoate
PubChem CID8790952
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (2R)-2-phenoxypropanoate
SMILESC[C@@H](Oc1ccccc1)C(=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H23NO6S/c1-16(28-18-7-3-2-4-8-18)21(24)27-15-20(23)17-9-11-19(12-10-17)29(25,26)22-13-5-6-14-22/h2-4,7-12,16H,5-6,13-15H2,1H3/t16-/m1/s1
InChIKeySKNVSAUSMKCLQA-MRXNPFEDSA-N
XLogP2.66
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenoxy-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2948246
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-(furan-2-carbonylamino)propanoate
CID 42971861
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 55309003
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,5-dimethoxybenzoate
CID 2645690
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-methylpyrrole-2-carboxylate
CID 7554263
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dichlorobenzoate
CID 2645596
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-phenoxypropanamide
CID 49065807
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310257
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774413
phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2078749
2-(2-chlorophenoxy)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 2640425

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (2R)-2-phenoxypropanoate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (2R)-2-phenoxypropanoate (CID 8790952) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (2R)-2-phenoxypropanoate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (2R)-2-phenoxypropanoate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (2R)-2-phenoxypropanoate is C[C@@H](Oc1ccccc1)C(=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (2R)-2-phenoxypropanoate?
The InChIKey is SKNVSAUSMKCLQA-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-16(28-18-7-3-2-4-8-18)21(24)27-15-20(23)17-9-11-19(12-10-17)29(25,26)22-13-5-6-14-22/h2-4,7-12,16H,5-6,13-15H2,1H3/t16-/m1/s1.
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (2R)-2-phenoxypropanoate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (2R)-2-phenoxypropanoate has a molecular weight of 417.48 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] (2R)-2-phenoxypropanoate is sourced from PubChem (CID 8790952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).