(E)-3-(3-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide

C17H17N3O5S — CID 1344992

IUPAC(E)-3-(3-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17N3O5S/c18-26(24,25)16-7-4-13(5-8-16)10-11-19-17(21)9-6-14-2-1-3-15(12-14)20(22)23/h1-9,12H,10-11H2,(H,19,21)(H2,18,24,25)/b9-6+
InChIKeyBFCBUHHGWNWSFX-RMKNXTFCSA-N
MW375.41 g/mol
LogP1.61
Rot. Bonds7

About (E)-3-(3-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide

(E)-3-(3-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide (PubChem CID 1344992) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
PubChem CID1344992
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name(E)-3-(3-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17N3O5S/c18-26(24,25)16-7-4-13(5-8-16)10-11-19-17(21)9-6-14-2-1-3-15(12-14)20(22)23/h1-9,12H,10-11H2,(H,19,21)(H2,18,24,25)/b9-6+
InChIKeyBFCBUHHGWNWSFX-RMKNXTFCSA-N
XLogP1.61
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-3-(3-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide (CID 1344992) is (E)-3-(3-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide is NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The InChIKey is BFCBUHHGWNWSFX-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H17N3O5S/c18-26(24,25)16-7-4-13(5-8-16)10-11-19-17(21)9-6-14-2-1-3-15(12-14)20(22)23/h1-9,12H,10-11H2,(H,19,21)(H2,18,24,25)/b9-6+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide has a molecular weight of 375.41 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 1344992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).