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

C21H23N3O5S — CID 4279458

IUPAC[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C21H23N3O5S/c25-20(15-29-21(26)16-8-3-1-4-9-16)23-17-10-7-11-18(14-17)30(27,28)24-19-12-5-2-6-13-22-19/h1,3-4,7-11,14H,2,5-6,12-13,15H2,(H,22,24)(H,23,25)
InChIKeyDLIWHWBKKOQBGP-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.73
Rot. Bonds6

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

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] benzoate (PubChem CID 4279458) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] benzoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] benzoate
PubChem CID4279458
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C21H23N3O5S/c25-20(15-29-21(26)16-8-3-1-4-9-16)23-17-10-7-11-18(14-17)30(27,28)24-19-12-5-2-6-13-22-19/h1,3-4,7-11,14H,2,5-6,12-13,15H2,(H,22,24)(H,23,25)
InChIKeyDLIWHWBKKOQBGP-UHFFFAOYSA-N
XLogP2.73
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.73
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] benzoate?
The IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] benzoate (CID 4279458) is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] benzoate.
What is the SMILES notation for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] benzoate?
The canonical SMILES for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] benzoate is O=C(COC(=O)c1ccccc1)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] benzoate?
The InChIKey is DLIWHWBKKOQBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c25-20(15-29-21(26)16-8-3-1-4-9-16)23-17-10-7-11-18(14-17)30(27,28)24-19-12-5-2-6-13-22-19/h1,3-4,7-11,14H,2,5-6,12-13,15H2,(H,22,24)(H,23,25).
What are the key properties of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] benzoate?
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] benzoate has a molecular weight of 429.50 g/mol, XLogP of 2.73, 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] benzoate is sourced from PubChem (CID 4279458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).