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

C19H19FN2O5S — CID 2509305

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccccc1F
InChIInChI=1S/C19H19FN2O5S/c20-16-8-1-2-9-17(16)21-18(23)13-27-19(24)14-6-5-7-15(12-14)28(25,26)22-10-3-4-11-22/h1-2,5-9,12H,3-4,10-11,13H2,(H,21,23)
InChIKeyZJRQJTJDPJBFEF-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.41
Rot. Bonds6

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

[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2509305) has the molecular formula C19H19FN2O5S and a molecular weight of 406.44 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2509305
Molecular FormulaC19H19FN2O5S
Molecular Weight406.44 g/mol
Exact Mass406.10
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccccc1F
InChIInChI=1S/C19H19FN2O5S/c20-16-8-1-2-9-17(16)21-18(23)13-27-19(24)14-6-5-7-15(12-14)28(25,26)22-10-3-4-11-22/h1-2,5-9,12H,3-4,10-11,13H2,(H,21,23)
InChIKeyZJRQJTJDPJBFEF-UHFFFAOYSA-N
XLogP2.41
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2091220
[2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511296
[2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981318
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2508862
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[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-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509340
[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-(2,4-difluoroanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 4801192

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate (CID 2509305) is [2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccccc1F.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is ZJRQJTJDPJBFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O5S/c20-16-8-1-2-9-17(16)21-18(23)13-27-19(24)14-6-5-7-15(12-14)28(25,26)22-10-3-4-11-22/h1-2,5-9,12H,3-4,10-11,13H2,(H,21,23).
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 406.44 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2509305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).