[2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C17H15N3O7S — CID 2166037

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H15N3O7S/c18-28(25,26)15-8-4-13(5-9-15)19-16(21)11-27-17(22)10-3-12-1-6-14(7-2-12)20(23)24/h1-10H,11H2,(H,19,21)(H2,18,25,26)/b10-3+
InChIKeyYHDCLUNHEPPYDO-XCVCLJGOSA-N
MW405.39 g/mol
LogP1.44
Rot. Bonds7

About [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 2166037) has the molecular formula C17H15N3O7S and a molecular weight of 405.39 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID2166037
Molecular FormulaC17H15N3O7S
Molecular Weight405.39 g/mol
Exact Mass405.06
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H15N3O7S/c18-28(25,26)15-8-4-13(5-9-15)19-16(21)11-27-17(22)10-3-12-1-6-14(7-2-12)20(23)24/h1-10H,11H2,(H,19,21)(H2,18,25,26)/b10-3+
InChIKeyYHDCLUNHEPPYDO-XCVCLJGOSA-N
XLogP1.44
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 2166037) is [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is NS(=O)(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is YHDCLUNHEPPYDO-XCVCLJGOSA-N. The full InChI is InChI=1S/C17H15N3O7S/c18-28(25,26)15-8-4-13(5-9-15)19-16(21)11-27-17(22)10-3-12-1-6-14(7-2-12)20(23)24/h1-10H,11H2,(H,19,21)(H2,18,25,26)/b10-3+.
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 405.39 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2166037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).