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

C25H32N4O5S — CID 3259540

IUPAC[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1
InChIInChI=1S/C25H32N4O5S/c1-3-29(4-2)21-14-12-19(13-15-21)25(31)34-18-24(30)27-20-9-8-10-22(17-20)35(32,33)28-23-11-6-5-7-16-26-23/h8-10,12-15,17H,3-7,11,16,18H2,1-2H3,(H,26,28)(H,27,30)
InChIKeyURZHKAYEKKTRFN-UHFFFAOYSA-N
MW500.62 g/mol
LogP3.58
Rot. Bonds9

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

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(diethylamino)benzoate (PubChem CID 3259540) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(diethylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(diethylamino)benzoate
PubChem CID3259540
Molecular FormulaC25H32N4O5S
Molecular Weight500.62 g/mol
Exact Mass500.21
IUPAC Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1
InChIInChI=1S/C25H32N4O5S/c1-3-29(4-2)21-14-12-19(13-15-21)25(31)34-18-24(30)27-20-9-8-10-22(17-20)35(32,33)28-23-11-6-5-7-16-26-23/h8-10,12-15,17H,3-7,11,16,18H2,1-2H3,(H,26,28)(H,27,30)
InChIKeyURZHKAYEKKTRFN-UHFFFAOYSA-N
XLogP3.58
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 53.58
H-Bond Donors ≤ 52
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-(diethylamino)benzoate?
The IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(diethylamino)benzoate (CID 3259540) is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(diethylamino)benzoate.
What is the SMILES notation for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(diethylamino)benzoate?
The canonical SMILES for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(diethylamino)benzoate is CCN(CC)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1.
What is the InChIKey of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(diethylamino)benzoate?
The InChIKey is URZHKAYEKKTRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5S/c1-3-29(4-2)21-14-12-19(13-15-21)25(31)34-18-24(30)27-20-9-8-10-22(17-20)35(32,33)28-23-11-6-5-7-16-26-23/h8-10,12-15,17H,3-7,11,16,18H2,1-2H3,(H,26,28)(H,27,30).
What are the key properties of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(diethylamino)benzoate?
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(diethylamino)benzoate has a molecular weight of 500.62 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 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-(diethylamino)benzoate is sourced from PubChem (CID 3259540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).