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

C20H22N2O5S — CID 2431124

IUPAC[2-(N-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C20H22N2O5S/c1-21(17-7-3-2-4-8-17)19(23)15-27-20(24)16-9-11-18(12-10-16)28(25,26)22-13-5-6-14-22/h2-4,7-12H,5-6,13-15H2,1H3
InChIKeyHOLNEBRDPFEQDT-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.29
Rot. Bonds6

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

[2-(N-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2431124) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2431124
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C20H22N2O5S/c1-21(17-7-3-2-4-8-17)19(23)15-27-20(24)16-9-11-18(12-10-16)28(25,26)22-13-5-6-14-22/h2-4,7-12H,5-6,13-15H2,1H3
InChIKeyHOLNEBRDPFEQDT-UHFFFAOYSA-N
XLogP2.29
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
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Ethyl 4-({N-[(4-methylphenyl)methyl]4-acetamidobenzenesulfonamido}methyl)benzoate
CID 4182816
3-(2,5-Dioxo-3-phenyl-imidazolidine-1-sulfonyl)-benzoic acid methyl ester
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3-[4-(4-Methyl-piperazine-1-sulfonyl)-benzoylamino]-benzoic acid methyl ester
CID 655078
[2-(Dimethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2083980
(2-Morpholin-4-yl-2-oxoethyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2092477
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 4-(dimethylamino)benzoate
CID 2102825
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CID 2116226
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate
CID 2119081
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2129018
2-{[4-(Aminosulfonyl)phenyl]amino}-2-oxoethyl 2-(propionylamino)benzoate
CID 2190341

Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2431124) is [2-(N-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is CN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is HOLNEBRDPFEQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-21(17-7-3-2-4-8-17)19(23)15-27-20(24)16-9-11-18(12-10-16)28(25,26)22-13-5-6-14-22/h2-4,7-12H,5-6,13-15H2,1H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-(N-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 402.47 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2431124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).