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

C21H23N3O6S — CID 3933895

IUPAC[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-hydroxybenzoate
SMILESO=C(COC(=O)c1ccc(O)cc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C21H23N3O6S/c25-17-10-8-15(9-11-17)21(27)30-14-20(26)23-16-5-4-6-18(13-16)31(28,29)24-19-7-2-1-3-12-22-19/h4-6,8-11,13,25H,1-3,7,12,14H2,(H,22,24)(H,23,26)
InChIKeyRQWZKJNWURCKRY-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.44
Rot. Bonds6

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

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-hydroxybenzoate (PubChem CID 3933895) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-hydroxybenzoate
PubChem CID3933895
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-hydroxybenzoate
SMILESO=C(COC(=O)c1ccc(O)cc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C21H23N3O6S/c25-17-10-8-15(9-11-17)21(27)30-14-20(26)23-16-5-4-6-18(13-16)31(28,29)24-19-7-2-1-3-12-22-19/h4-6,8-11,13,25H,1-3,7,12,14H2,(H,22,24)(H,23,26)
InChIKeyRQWZKJNWURCKRY-UHFFFAOYSA-N
XLogP2.44
TPSA134.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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] 4-hydroxybenzoate?
The IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-hydroxybenzoate (CID 3933895) is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-hydroxybenzoate.
What is the SMILES notation for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-hydroxybenzoate?
The canonical SMILES for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-hydroxybenzoate is O=C(COC(=O)c1ccc(O)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] 4-hydroxybenzoate?
The InChIKey is RQWZKJNWURCKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c25-17-10-8-15(9-11-17)21(27)30-14-20(26)23-16-5-4-6-18(13-16)31(28,29)24-19-7-2-1-3-12-22-19/h4-6,8-11,13,25H,1-3,7,12,14H2,(H,22,24)(H,23,26).
What are the key properties of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-hydroxybenzoate?
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-hydroxybenzoate has a molecular weight of 445.50 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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] 4-hydroxybenzoate is sourced from PubChem (CID 3933895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).