ethyl 4-[[4-(prop-2-enylcarbamoyl)phenyl]sulfonylamino]benzoate

C19H20N2O5S — CID 109058528

IUPACethyl 4-[[4-(prop-2-enylcarbamoyl)phenyl]sulfonylamino]benzoate
SMILESC=CCNC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C19H20N2O5S/c1-3-13-20-18(22)14-7-11-17(12-8-14)27(24,25)21-16-9-5-15(6-10-16)19(23)26-4-2/h3,5-12,21H,1,4,13H2,2H3,(H,20,22)
InChIKeySBUNJMBUGWVRHL-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.58
Rot. Bonds8

About ethyl 4-[[4-(prop-2-enylcarbamoyl)phenyl]sulfonylamino]benzoate

ethyl 4-[[4-(prop-2-enylcarbamoyl)phenyl]sulfonylamino]benzoate (PubChem CID 109058528) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is ethyl 4-[[4-(prop-2-enylcarbamoyl)phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(prop-2-enylcarbamoyl)phenyl]sulfonylamino]benzoate
PubChem CID109058528
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Nameethyl 4-[[4-(prop-2-enylcarbamoyl)phenyl]sulfonylamino]benzoate
SMILESC=CCNC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C19H20N2O5S/c1-3-13-20-18(22)14-7-11-17(12-8-14)27(24,25)21-16-9-5-15(6-10-16)19(23)26-4-2/h3,5-12,21H,1,4,13H2,2H3,(H,20,22)
InChIKeySBUNJMBUGWVRHL-UHFFFAOYSA-N
XLogP2.58
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethoxyphenyl)sulfamoyl]-N-prop-2-enylbenzamide
CID 9419122
4-[(4-chlorophenyl)sulfonylamino]-N-prop-2-enylbenzamide
CID 94622380
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
CID 26967680
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
4-[(3,4-difluorophenyl)sulfamoyl]-N-prop-2-enylbenzamide
CID 109058545
4-[(3,4-dichlorophenyl)sulfamoyl]-N-prop-2-enylbenzamide
CID 109058531
ethyl 4-(prop-2-enylcarbamoylamino)benzoate
CID 47146341
N-prop-2-enyl-4-(sulfamoylamino)benzamide
CID 112573721
4-[(2-ethyl-6-methylphenyl)sulfamoyl]-N-prop-2-enylbenzamide
CID 109058483
ethyl 4-[[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylamino]benzoate
CID 1308869
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-N-prop-2-enylbenzamide
CID 109058526

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(prop-2-enylcarbamoyl)phenyl]sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[[4-(prop-2-enylcarbamoyl)phenyl]sulfonylamino]benzoate (CID 109058528) is ethyl 4-[[4-(prop-2-enylcarbamoyl)phenyl]sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(prop-2-enylcarbamoyl)phenyl]sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[[4-(prop-2-enylcarbamoyl)phenyl]sulfonylamino]benzoate is C=CCNC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[[4-(prop-2-enylcarbamoyl)phenyl]sulfonylamino]benzoate?
The InChIKey is SBUNJMBUGWVRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-3-13-20-18(22)14-7-11-17(12-8-14)27(24,25)21-16-9-5-15(6-10-16)19(23)26-4-2/h3,5-12,21H,1,4,13H2,2H3,(H,20,22).
What are the key properties of ethyl 4-[[4-(prop-2-enylcarbamoyl)phenyl]sulfonylamino]benzoate?
ethyl 4-[[4-(prop-2-enylcarbamoyl)phenyl]sulfonylamino]benzoate has a molecular weight of 388.45 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(prop-2-enylcarbamoyl)phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 109058528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).