[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate

C21H18ClN3O6S — CID 16591299

IUPAC[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccon2)c1
InChIInChI=1S/C21H18ClN3O6S/c1-2-11-25(15-6-4-3-5-7-15)32(28,29)16-8-9-18(22)17(13-16)21(27)30-14-20(26)23-19-10-12-31-24-19/h2-10,12-13H,1,11,14H2,(H,23,24,26)
InChIKeySNKYLJIIFBMKCJ-UHFFFAOYSA-N
MW475.91 g/mol
LogP3.50
Rot. Bonds9

About [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate

[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate (PubChem CID 16591299) has the molecular formula C21H18ClN3O6S and a molecular weight of 475.91 g/mol. Its IUPAC name is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
PubChem CID16591299
Molecular FormulaC21H18ClN3O6S
Molecular Weight475.91 g/mol
Exact Mass475.06
IUPAC Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccon2)c1
InChIInChI=1S/C21H18ClN3O6S/c1-2-11-25(15-6-4-3-5-7-15)32(28,29)16-8-9-18(22)17(13-16)21(27)30-14-20(26)23-19-10-12-31-24-19/h2-10,12-13H,1,11,14H2,(H,23,24,26)
InChIKeySNKYLJIIFBMKCJ-UHFFFAOYSA-N
XLogP3.50
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]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

[2-(3-methylanilino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 40895172
[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585598
(2-methoxy-2-oxoethyl) 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 16569634
2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid
CID 2375923
(4-cyanophenyl)methyl 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585699
N-(2-amino-2-oxoethyl)-2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 9295541
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 27952865
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585592
propan-2-yl (6S)-2-[[2-[2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99681175
[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 16537435
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2466330
[2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 42978970

Frequently Asked Questions

What is the IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate (CID 16591299) is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate is C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccon2)c1.
What is the InChIKey of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The InChIKey is SNKYLJIIFBMKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O6S/c1-2-11-25(15-6-4-3-5-7-15)32(28,29)16-8-9-18(22)17(13-16)21(27)30-14-20(26)23-19-10-12-31-24-19/h2-10,12-13H,1,11,14H2,(H,23,24,26).
What are the key properties of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate has a molecular weight of 475.91 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate is sourced from PubChem (CID 16591299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).