ethyl 3-oxo-2-phenyl-3-(4-sulfamoylanilino)propanoate

C17H18N2O5S — CID 164615601

IUPACethyl 3-oxo-2-phenyl-3-(4-sulfamoylanilino)propanoate
SMILESCCOC(=O)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C17H18N2O5S/c1-2-24-17(21)15(12-6-4-3-5-7-12)16(20)19-13-8-10-14(11-9-13)25(18,22)23/h3-11,15H,2H2,1H3,(H,19,20)(H2,18,22,23)
InChIKeyRQULTQFGBDUVMH-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.62
Rot. Bonds6

About ethyl 3-oxo-2-phenyl-3-(4-sulfamoylanilino)propanoate

ethyl 3-oxo-2-phenyl-3-(4-sulfamoylanilino)propanoate (PubChem CID 164615601) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is ethyl 3-oxo-2-phenyl-3-(4-sulfamoylanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-phenyl-3-(4-sulfamoylanilino)propanoate
PubChem CID164615601
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Nameethyl 3-oxo-2-phenyl-3-(4-sulfamoylanilino)propanoate
SMILESCCOC(=O)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C17H18N2O5S/c1-2-24-17(21)15(12-6-4-3-5-7-12)16(20)19-13-8-10-14(11-9-13)25(18,22)23/h3-11,15H,2H2,1H3,(H,19,20)(H2,18,22,23)
InChIKeyRQULTQFGBDUVMH-UHFFFAOYSA-N
XLogP1.62
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-phenyl-3-(4-sulfamoylanilino)propanoate?
The IUPAC name of ethyl 3-oxo-2-phenyl-3-(4-sulfamoylanilino)propanoate (CID 164615601) is ethyl 3-oxo-2-phenyl-3-(4-sulfamoylanilino)propanoate.
What is the SMILES notation for ethyl 3-oxo-2-phenyl-3-(4-sulfamoylanilino)propanoate?
The canonical SMILES for ethyl 3-oxo-2-phenyl-3-(4-sulfamoylanilino)propanoate is CCOC(=O)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of ethyl 3-oxo-2-phenyl-3-(4-sulfamoylanilino)propanoate?
The InChIKey is RQULTQFGBDUVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-2-24-17(21)15(12-6-4-3-5-7-12)16(20)19-13-8-10-14(11-9-13)25(18,22)23/h3-11,15H,2H2,1H3,(H,19,20)(H2,18,22,23).
What are the key properties of ethyl 3-oxo-2-phenyl-3-(4-sulfamoylanilino)propanoate?
ethyl 3-oxo-2-phenyl-3-(4-sulfamoylanilino)propanoate has a molecular weight of 362.41 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-phenyl-3-(4-sulfamoylanilino)propanoate is sourced from PubChem (CID 164615601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).