[2-(benzylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

C22H26N2O6S — CID 4125145

IUPAC[2-(benzylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESO=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1
InChIInChI=1S/C22H26N2O6S/c25-21(23-16-19-4-2-1-3-5-19)17-30-22(26)11-8-18-6-9-20(10-7-18)31(27,28)24-12-14-29-15-13-24/h1-7,9-10H,8,11-17H2,(H,23,25)
InChIKeyILEVPBQUIOCYQI-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.50
Rot. Bonds9

About [2-(benzylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

[2-(benzylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (PubChem CID 4125145) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
PubChem CID4125145
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESO=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1
InChIInChI=1S/C22H26N2O6S/c25-21(23-16-19-4-2-1-3-5-19)17-30-22(26)11-8-18-6-9-20(10-7-18)31(27,28)24-12-14-29-15-13-24/h1-7,9-10H,8,11-17H2,(H,23,25)
InChIKeyILEVPBQUIOCYQI-UHFFFAOYSA-N
XLogP1.50
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-Methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 4025310
(3R)-4-(p-toluenesulfonyl)-1,4-thiazane-3-carboxylicacid-L-phenylalanine ethyl ester
CID 46936196
methyl N-[(4-sulfamoylbenzyl)carbamoyl]-L-phenylalaninate
CID 663739
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3,3-diphenylpropanoate
CID 2105722
[2-(Benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2346668
[2-(Benzylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2357803
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2387529
[2-(Benzhydrylamino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2419462
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2433423
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2433703
3-{4-[(benzylamino)sulfonyl]phenyl}-N-(tetrahydro-2-furanylmethyl)propanamide
CID 2956531
[2-(Benzylamino)-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]acetate
CID 2999757

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (CID 4125145) is [2-(benzylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The InChIKey is ILEVPBQUIOCYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c25-21(23-16-19-4-2-1-3-5-19)17-30-22(26)11-8-18-6-9-20(10-7-18)31(27,28)24-12-14-29-15-13-24/h1-7,9-10H,8,11-17H2,(H,23,25).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
[2-(benzylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate has a molecular weight of 446.53 g/mol, XLogP of 1.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 4125145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).