[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 5-nitrothiophene-2-carboxylate

C19H20N4O7S2 — CID 4262418

IUPAC[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C19H20N4O7S2/c24-17(12-30-19(25)15-8-9-18(31-15)23(26)27)21-13-5-4-6-14(11-13)32(28,29)22-16-7-2-1-3-10-20-16/h4-6,8-9,11H,1-3,7,10,12H2,(H,20,22)(H,21,24)
InChIKeyQFJGVFMADWIIMK-UHFFFAOYSA-N
MW480.52 g/mol
LogP2.70
Rot. Bonds7

About [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 5-nitrothiophene-2-carboxylate

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 4262418) has the molecular formula C19H20N4O7S2 and a molecular weight of 480.52 g/mol. Its IUPAC name is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 5-nitrothiophene-2-carboxylate
PubChem CID4262418
Molecular FormulaC19H20N4O7S2
Molecular Weight480.52 g/mol
Exact Mass480.08
IUPAC Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C19H20N4O7S2/c24-17(12-30-19(25)15-8-9-18(31-15)23(26)27)21-13-5-4-6-14(11-13)32(28,29)22-16-7-2-1-3-10-20-16/h4-6,8-9,11H,1-3,7,10,12H2,(H,20,22)(H,21,24)
InChIKeyQFJGVFMADWIIMK-UHFFFAOYSA-N
XLogP2.70
TPSA157.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 5-nitrothiophene-2-carboxylate (CID 4262418) is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 5-nitrothiophene-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1.
What is the InChIKey of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is QFJGVFMADWIIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O7S2/c24-17(12-30-19(25)15-8-9-18(31-15)23(26)27)21-13-5-4-6-14(11-13)32(28,29)22-16-7-2-1-3-10-20-16/h4-6,8-9,11H,1-3,7,10,12H2,(H,20,22)(H,21,24).
What are the key properties of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 5-nitrothiophene-2-carboxylate?
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 480.52 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 4262418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).