[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C21H24N2O5S — CID 46824288

IUPAC[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCN(C)C(=O)C(OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C21H24N2O5S/c1-22(2)20(24)19(16-8-4-3-5-9-16)28-21(25)17-10-12-18(13-11-17)29(26,27)23-14-6-7-15-23/h3-5,8-13,19H,6-7,14-15H2,1-2H3
InChIKeyDBMIPAFPVDQYLB-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.46
Rot. Bonds6

About [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 46824288) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID46824288
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCN(C)C(=O)C(OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C21H24N2O5S/c1-22(2)20(24)19(16-8-4-3-5-9-16)28-21(25)17-10-12-18(13-11-17)29(26,27)23-14-6-7-15-23/h3-5,8-13,19H,6-7,14-15H2,1-2H3
InChIKeyDBMIPAFPVDQYLB-UHFFFAOYSA-N
XLogP2.46
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 55390054
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 46824272
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2675000
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2675002
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2497329
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 27765842
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 18198752
(2S)-N,N-dimethyl-2-(4-morpholin-4-ylsulfonylphenoxy)-2-phenylacetamide
CID 9333089
[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673801
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673800
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 7704010
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 42921058

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 46824288) is [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is CN(C)C(=O)C(OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1.
What is the InChIKey of [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is DBMIPAFPVDQYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-22(2)20(24)19(16-8-4-3-5-9-16)28-21(25)17-10-12-18(13-11-17)29(26,27)23-14-6-7-15-23/h3-5,8-13,19H,6-7,14-15H2,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 416.50 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 46824288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).