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

C21H21Cl2N3O5S — CID 3901789

IUPAC[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,6-dichlorobenzoate
SMILESO=C(COC(=O)c1c(Cl)cccc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C21H21Cl2N3O5S/c22-16-8-5-9-17(23)20(16)21(28)31-13-19(27)25-14-6-4-7-15(12-14)32(29,30)26-18-10-2-1-3-11-24-18/h4-9,12H,1-3,10-11,13H2,(H,24,26)(H,25,27)
InChIKeyKTXGGSDCCYDKLG-UHFFFAOYSA-N
MW498.39 g/mol
LogP4.04
Rot. Bonds6

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

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,6-dichlorobenzoate (PubChem CID 3901789) has the molecular formula C21H21Cl2N3O5S and a molecular weight of 498.39 g/mol. Its IUPAC name is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,6-dichlorobenzoate
PubChem CID3901789
Molecular FormulaC21H21Cl2N3O5S
Molecular Weight498.39 g/mol
Exact Mass497.06
IUPAC Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,6-dichlorobenzoate
SMILESO=C(COC(=O)c1c(Cl)cccc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C21H21Cl2N3O5S/c22-16-8-5-9-17(23)20(16)21(28)31-13-19(27)25-14-6-4-7-15(12-14)32(29,30)26-18-10-2-1-3-11-24-18/h4-9,12H,1-3,10-11,13H2,(H,24,26)(H,25,27)
InChIKeyKTXGGSDCCYDKLG-UHFFFAOYSA-N
XLogP4.04
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.39
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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] 2,6-dichlorobenzoate?
The IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,6-dichlorobenzoate (CID 3901789) is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,6-dichlorobenzoate.
What is the SMILES notation for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,6-dichlorobenzoate?
The canonical SMILES for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,6-dichlorobenzoate is O=C(COC(=O)c1c(Cl)cccc1Cl)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] 2,6-dichlorobenzoate?
The InChIKey is KTXGGSDCCYDKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O5S/c22-16-8-5-9-17(23)20(16)21(28)31-13-19(27)25-14-6-4-7-15(12-14)32(29,30)26-18-10-2-1-3-11-24-18/h4-9,12H,1-3,10-11,13H2,(H,24,26)(H,25,27).
What are the key properties of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,6-dichlorobenzoate?
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,6-dichlorobenzoate has a molecular weight of 498.39 g/mol, XLogP of 4.04, 6 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] 2,6-dichlorobenzoate is sourced from PubChem (CID 3901789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).