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

C22H22F3N3O5S — CID 3954707

IUPAC[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1ccc(C(F)(F)F)cc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C22H22F3N3O5S/c23-22(24,25)16-10-8-15(9-11-16)21(30)33-14-20(29)27-17-5-4-6-18(13-17)34(31,32)28-19-7-2-1-3-12-26-19/h4-6,8-11,13H,1-3,7,12,14H2,(H,26,28)(H,27,29)
InChIKeyHYLYKNQNSXAUKV-UHFFFAOYSA-N
MW497.50 g/mol
LogP3.75
Rot. Bonds6

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

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(trifluoromethyl)benzoate (PubChem CID 3954707) has the molecular formula C22H22F3N3O5S and a molecular weight of 497.50 g/mol. Its IUPAC name is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(trifluoromethyl)benzoate
PubChem CID3954707
Molecular FormulaC22H22F3N3O5S
Molecular Weight497.50 g/mol
Exact Mass497.12
IUPAC Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1ccc(C(F)(F)F)cc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C22H22F3N3O5S/c23-22(24,25)16-10-8-15(9-11-16)21(30)33-14-20(29)27-17-5-4-6-18(13-17)34(31,32)28-19-7-2-1-3-12-26-19/h4-6,8-11,13H,1-3,7,12,14H2,(H,26,28)(H,27,29)
InChIKeyHYLYKNQNSXAUKV-UHFFFAOYSA-N
XLogP3.75
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 53.75
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] 4-(trifluoromethyl)benzoate?
The IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(trifluoromethyl)benzoate (CID 3954707) is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(trifluoromethyl)benzoate is O=C(COC(=O)c1ccc(C(F)(F)F)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-(trifluoromethyl)benzoate?
The InChIKey is HYLYKNQNSXAUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O5S/c23-22(24,25)16-10-8-15(9-11-16)21(30)33-14-20(29)27-17-5-4-6-18(13-17)34(31,32)28-19-7-2-1-3-12-26-19/h4-6,8-11,13H,1-3,7,12,14H2,(H,26,28)(H,27,29).
What are the key properties of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(trifluoromethyl)benzoate?
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(trifluoromethyl)benzoate has a molecular weight of 497.50 g/mol, XLogP of 3.75, 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] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 3954707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).