ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate

C20H23NO5S — CID 102079264

IUPACethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate
SMILESCCOC(=O)CC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H23NO5S/c1-3-26-20(23)14-17(22)13-19(16-7-5-4-6-8-16)21-27(24,25)18-11-9-15(2)10-12-18/h4-12,19,21H,3,13-14H2,1-2H3
InChIKeyDVYFMZJHADANRV-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.93
Rot. Bonds9

About ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate

ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate (PubChem CID 102079264) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate
PubChem CID102079264
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Nameethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate
SMILESCCOC(=O)CC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H23NO5S/c1-3-26-20(23)14-17(22)13-19(16-7-5-4-6-8-16)21-27(24,25)18-11-9-15(2)10-12-18/h4-12,19,21H,3,13-14H2,1-2H3
InChIKeyDVYFMZJHADANRV-UHFFFAOYSA-N
XLogP2.93
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate 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

ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide
CID 134499747
[2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate
CID 122211844
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
ethyl (3R)-3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7045147
ethyl (2R)-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate
CID 102462805
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
N-(2-amino-1-phenylethyl)-4-methylbenzenesulfonamide
CID 18003405
N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide
CID 101424945
ethyl (2R)-4,4-dimethyl-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate
CID 102462808
ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164861943
ethyl 3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164862354

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate?
The IUPAC name of ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate (CID 102079264) is ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate.
What is the SMILES notation for ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate?
The canonical SMILES for ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate is CCOC(=O)CC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate?
The InChIKey is DVYFMZJHADANRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-3-26-20(23)14-17(22)13-19(16-7-5-4-6-8-16)21-27(24,25)18-11-9-15(2)10-12-18/h4-12,19,21H,3,13-14H2,1-2H3.
What are the key properties of ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate?
ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate has a molecular weight of 389.47 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate is sourced from PubChem (CID 102079264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).