ethyl 4-[(3-azido-2-oxopropyl)-(4-methylphenyl)sulfonylamino]benzoate

C19H20N4O5S — CID 5035228

IUPACethyl 4-[(3-azido-2-oxopropyl)-(4-methylphenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(N(CC(=O)CN=[N+]=[N-])S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H20N4O5S/c1-3-28-19(25)15-6-8-16(9-7-15)23(13-17(24)12-21-22-20)29(26,27)18-10-4-14(2)5-11-18/h4-11H,3,12-13H2,1-2H3
InChIKeyCITNSRWXVPESOE-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.25
Rot. Bonds9

About ethyl 4-[(3-azido-2-oxopropyl)-(4-methylphenyl)sulfonylamino]benzoate

ethyl 4-[(3-azido-2-oxopropyl)-(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 5035228) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is ethyl 4-[(3-azido-2-oxopropyl)-(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-azido-2-oxopropyl)-(4-methylphenyl)sulfonylamino]benzoate
PubChem CID5035228
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Nameethyl 4-[(3-azido-2-oxopropyl)-(4-methylphenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(N(CC(=O)CN=[N+]=[N-])S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H20N4O5S/c1-3-28-19(25)15-6-8-16(9-7-15)23(13-17(24)12-21-22-20)29(26,27)18-10-4-14(2)5-11-18/h4-11H,3,12-13H2,1-2H3
InChIKeyCITNSRWXVPESOE-UHFFFAOYSA-N
XLogP3.25
TPSA129.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze ethyl 4-[(3-azido-2-oxopropyl)-(4-methylphenyl)sulfonylamino]benzoate 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 4-[(4-azido-3-hydroxybutyl)-(4-methylphenyl)sulfonylamino]benzoate
CID 3504353
ethyl 4-[[(2S)-3,3-diethoxy-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]benzoate
CID 92529564
ethyl 4-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30171209
ethyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30260388
ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890829
ethyl 4-[butyl-(4-ethylphenyl)sulfonylamino]benzoate
CID 3785421
ethyl 4-[(2-amino-2-oxoethyl)-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate
CID 19260249
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoate
CID 1103794
methyl 2-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-2-oxopropyl]benzoate
CID 160873302
ethyl 4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 4675849

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-azido-2-oxopropyl)-(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[(3-azido-2-oxopropyl)-(4-methylphenyl)sulfonylamino]benzoate (CID 5035228) is ethyl 4-[(3-azido-2-oxopropyl)-(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[(3-azido-2-oxopropyl)-(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[(3-azido-2-oxopropyl)-(4-methylphenyl)sulfonylamino]benzoate is CCOC(=O)c1ccc(N(CC(=O)CN=[N+]=[N-])S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[(3-azido-2-oxopropyl)-(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is CITNSRWXVPESOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-3-28-19(25)15-6-8-16(9-7-15)23(13-17(24)12-21-22-20)29(26,27)18-10-4-14(2)5-11-18/h4-11H,3,12-13H2,1-2H3.
What are the key properties of ethyl 4-[(3-azido-2-oxopropyl)-(4-methylphenyl)sulfonylamino]benzoate?
ethyl 4-[(3-azido-2-oxopropyl)-(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 416.46 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-azido-2-oxopropyl)-(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 5035228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).