[2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate

C21H24N2O5S — CID 7981318

IUPAC[2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCc1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H24N2O5S/c1-2-16-8-3-4-11-19(16)22-20(24)15-28-21(25)17-9-7-10-18(14-17)29(26,27)23-12-5-6-13-23/h3-4,7-11,14H,2,5-6,12-13,15H2,1H3,(H,22,24)
InChIKeyAPGNKCDLWBYIDZ-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.83
Rot. Bonds7

About [2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate

[2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 7981318) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID7981318
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCc1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H24N2O5S/c1-2-16-8-3-4-11-19(16)22-20(24)15-28-21(25)17-9-7-10-18(14-17)29(26,27)23-12-5-6-13-23/h3-4,7-11,14H,2,5-6,12-13,15H2,1H3,(H,22,24)
InChIKeyAPGNKCDLWBYIDZ-UHFFFAOYSA-N
XLogP2.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509305
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2091220
[2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511296
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4782972
[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509221
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2508862
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802573
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802697
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510932
[2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545037

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate (CID 7981318) is [2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate is CCc1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of [2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is APGNKCDLWBYIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-2-16-8-3-4-11-19(16)22-20(24)15-28-21(25)17-9-7-10-18(14-17)29(26,27)23-12-5-6-13-23/h3-4,7-11,14H,2,5-6,12-13,15H2,1H3,(H,22,24).
What are the key properties of [2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
[2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 416.50 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 7981318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).