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

C19H27N3O5S — CID 3381464

IUPAC[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] pentanoate
SMILESCCCCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C19H27N3O5S/c1-2-3-11-19(24)27-14-18(23)21-15-8-7-9-16(13-15)28(25,26)22-17-10-5-4-6-12-20-17/h7-9,13H,2-6,10-12,14H2,1H3,(H,20,22)(H,21,23)
InChIKeyRWDNVGDDGQMDDU-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.61
Rot. Bonds8

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

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] pentanoate (PubChem CID 3381464) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] pentanoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] pentanoate
PubChem CID3381464
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] pentanoate
SMILESCCCCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C19H27N3O5S/c1-2-3-11-19(24)27-14-18(23)21-15-8-7-9-16(13-15)28(25,26)22-17-10-5-4-6-12-20-17/h7-9,13H,2-6,10-12,14H2,1H3,(H,20,22)(H,21,23)
InChIKeyRWDNVGDDGQMDDU-UHFFFAOYSA-N
XLogP2.61
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.61
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] pentanoate?
The IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] pentanoate (CID 3381464) is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] pentanoate.
What is the SMILES notation for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] pentanoate?
The canonical SMILES for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] pentanoate is CCCCC(=O)OCC(=O)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] pentanoate?
The InChIKey is RWDNVGDDGQMDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-2-3-11-19(24)27-14-18(23)21-15-8-7-9-16(13-15)28(25,26)22-17-10-5-4-6-12-20-17/h7-9,13H,2-6,10-12,14H2,1H3,(H,20,22)(H,21,23).
What are the key properties of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] pentanoate?
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] pentanoate has a molecular weight of 409.51 g/mol, XLogP of 2.61, 8 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] pentanoate is sourced from PubChem (CID 3381464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).