[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C23H24ClN3O5S — CID 6048013

IUPAC[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C23H24ClN3O5S/c24-18-11-8-17(9-12-18)10-13-23(29)32-16-22(28)26-19-5-4-6-20(15-19)33(30,31)27-21-7-2-1-3-14-25-21/h4-6,8-13,15H,1-3,7,14,16H2,(H,25,27)(H,26,28)/b13-10+
InChIKeyYKDOJANBFSWDDK-JLHYYAGUSA-N
MW489.98 g/mol
LogP3.79
Rot. Bonds7

About [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 6048013) has the molecular formula C23H24ClN3O5S and a molecular weight of 489.98 g/mol. Its IUPAC name is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID6048013
Molecular FormulaC23H24ClN3O5S
Molecular Weight489.98 g/mol
Exact Mass489.11
IUPAC Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C23H24ClN3O5S/c24-18-11-8-17(9-12-18)10-13-23(29)32-16-22(28)26-19-5-4-6-20(15-19)33(30,31)27-21-7-2-1-3-14-25-21/h4-6,8-13,15H,1-3,7,14,16H2,(H,25,27)(H,26,28)/b13-10+
InChIKeyYKDOJANBFSWDDK-JLHYYAGUSA-N
XLogP3.79
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 6048013) is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(Cl)cc1)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] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is YKDOJANBFSWDDK-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H24ClN3O5S/c24-18-11-8-17(9-12-18)10-13-23(29)32-16-22(28)26-19-5-4-6-20(15-19)33(30,31)27-21-7-2-1-3-14-25-21/h4-6,8-13,15H,1-3,7,14,16H2,(H,25,27)(H,26,28)/b13-10+.
What are the key properties of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 489.98 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 6048013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).