[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-ethylsulfinylbenzoate

C22H26N2O6S2 — CID 4848833

IUPAC[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H26N2O6S2/c1-2-31(27)20-12-5-4-11-19(20)22(26)30-16-21(25)23-17-9-8-10-18(15-17)32(28,29)24-13-6-3-7-14-24/h4-5,8-12,15H,2-3,6-7,13-14,16H2,1H3,(H,23,25)
InChIKeyFZZLYTLIVZZMTN-UHFFFAOYSA-N
MW478.59 g/mol
LogP2.78
Rot. Bonds8

About [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-ethylsulfinylbenzoate

[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-ethylsulfinylbenzoate (PubChem CID 4848833) has the molecular formula C22H26N2O6S2 and a molecular weight of 478.59 g/mol. Its IUPAC name is [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-ethylsulfinylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-ethylsulfinylbenzoate
PubChem CID4848833
Molecular FormulaC22H26N2O6S2
Molecular Weight478.59 g/mol
Exact Mass478.12
IUPAC Name[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H26N2O6S2/c1-2-31(27)20-12-5-4-11-19(20)22(26)30-16-21(25)23-17-9-8-10-18(15-17)32(28,29)24-13-6-3-7-14-24/h4-5,8-12,15H,2-3,6-7,13-14,16H2,1H3,(H,23,25)
InChIKeyFZZLYTLIVZZMTN-UHFFFAOYSA-N
XLogP2.78
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3962011
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16287066
Ethyl 3-({[1-(thien-2-ylsulfonyl)piperidin-4-yl]carbonyl}amino)benzoate
CID 3237508
(2-Morpholin-4-yl-2-oxoethyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2092477
[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-(2,6-Difluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2338052
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2427626
(2-amino-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2485036
(2-Oxo-2-piperidin-1-ylethyl) 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2512136
(2-Anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-(2,3-Dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557091

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-ethylsulfinylbenzoate?
The IUPAC name of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-ethylsulfinylbenzoate (CID 4848833) is [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-ethylsulfinylbenzoate.
What is the SMILES notation for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-ethylsulfinylbenzoate?
The canonical SMILES for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-ethylsulfinylbenzoate is CCS(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-ethylsulfinylbenzoate?
The InChIKey is FZZLYTLIVZZMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S2/c1-2-31(27)20-12-5-4-11-19(20)22(26)30-16-21(25)23-17-9-8-10-18(15-17)32(28,29)24-13-6-3-7-14-24/h4-5,8-12,15H,2-3,6-7,13-14,16H2,1H3,(H,23,25).
What are the key properties of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-ethylsulfinylbenzoate?
[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-ethylsulfinylbenzoate has a molecular weight of 478.59 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-ethylsulfinylbenzoate is sourced from PubChem (CID 4848833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).