[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C20H21FN2O5S — CID 2553575

IUPAC[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccc(F)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H21FN2O5S/c1-14-4-7-16(21)12-18(14)22-19(24)13-28-20(25)15-5-8-17(9-6-15)29(26,27)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,24)
InChIKeySHVSUFOGXKITIM-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.71
Rot. Bonds6

About [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2553575) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2553575
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccc(F)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H21FN2O5S/c1-14-4-7-16(21)12-18(14)22-19(24)13-28-20(25)15-5-8-17(9-6-15)29(26,27)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,24)
InChIKeySHVSUFOGXKITIM-UHFFFAOYSA-N
XLogP2.71
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2508862
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 5218006
[2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557921
[2-(3-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553567
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557091
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553858
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4803720
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 23877745
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553913
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-methoxybenzoate
CID 2510209
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 35573931
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802697

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2553575) is [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is Cc1ccc(F)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is SHVSUFOGXKITIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-14-4-7-16(21)12-18(14)22-19(24)13-28-20(25)15-5-8-17(9-6-15)29(26,27)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,24).
What are the key properties of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 420.46 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2553575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).