[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate

C17H18N2O5S — CID 4038938

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H18N2O5S/c20-16(15-7-4-8-18-15)12-24-17(21)13-5-3-6-14(11-13)25(22,23)19-9-1-2-10-19/h3-8,11,18H,1-2,9-10,12H2
InChIKeyOMLHAVQRTFPTKG-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.84
Rot. Bonds6

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 4038938) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID4038938
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H18N2O5S/c20-16(15-7-4-8-18-15)12-24-17(21)13-5-3-6-14(11-13)25(22,23)19-9-1-2-10-19/h3-8,11,18H,1-2,9-10,12H2
InChIKeyOMLHAVQRTFPTKG-UHFFFAOYSA-N
XLogP1.84
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510945
[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981280
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 3997884
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3289990
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
phenacyl 3-morpholin-4-ylsulfonylbenzoate
CID 1124162
[2-(cyclopropylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511239
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509305
2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 82092572
phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 2908186

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate (CID 4038938) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCC(=O)c1ccc[nH]1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is OMLHAVQRTFPTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c20-16(15-7-4-8-18-15)12-24-17(21)13-5-3-6-14(11-13)25(22,23)19-9-1-2-10-19/h3-8,11,18H,1-2,9-10,12H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 362.41 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4038938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).