[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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 4025310
CID 4025310
CID 46936196
CID 46936196
CID 663739
CID 663739
CID 2105722
CID 2105722
CID 2346668
CID 2346668
CID 2357803
CID 2357803
CID 2387529
CID 2387529
CID 2419462
CID 2419462
CID 2433423
CID 2433423
CID 2433703
CID 2433703
CID 2956531
CID 2956531
CID 2999757
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).