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

C23H24FN3O5S — CID 4047425

IUPAC[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1cccc(F)c1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C23H24FN3O5S/c24-18-7-4-6-17(14-18)11-12-23(29)32-16-22(28)26-19-8-5-9-20(15-19)33(30,31)27-21-10-2-1-3-13-25-21/h4-9,11-12,14-15H,1-3,10,13,16H2,(H,25,27)(H,26,28)
InChIKeyXBWTVINBHOOBHC-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.27
Rot. Bonds7

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

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate (PubChem CID 4047425) has the molecular formula C23H24FN3O5S and a molecular weight of 473.53 g/mol. Its IUPAC name is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate
PubChem CID4047425
Molecular FormulaC23H24FN3O5S
Molecular Weight473.53 g/mol
Exact Mass473.14
IUPAC Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1cccc(F)c1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C23H24FN3O5S/c24-18-7-4-6-17(14-18)11-12-23(29)32-16-22(28)26-19-8-5-9-20(15-19)33(30,31)27-21-10-2-1-3-13-25-21/h4-9,11-12,14-15H,1-3,10,13,16H2,(H,25,27)(H,26,28)
InChIKeyXBWTVINBHOOBHC-UHFFFAOYSA-N
XLogP3.27
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 6048013
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6107805
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 6520380
[2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2387412
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3668385
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] benzoate
CID 4279458
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-fluorophenyl)acetate
CID 4377778
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3,5-dimethylbenzoate
CID 5204354
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 16302277
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 24979063
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2398414
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 4-(trifluoromethyl)benzoate
CID 3954707

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate (CID 4047425) is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate is O=C(COC(=O)C=Cc1cccc(F)c1)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] 3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is XBWTVINBHOOBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O5S/c24-18-7-4-6-17(14-18)11-12-23(29)32-16-22(28)26-19-8-5-9-20(15-19)33(30,31)27-21-10-2-1-3-13-25-21/h4-9,11-12,14-15H,1-3,10,13,16H2,(H,25,27)(H,26,28).
What are the key properties of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate?
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 473.53 g/mol, XLogP of 3.27, 7 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] 3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 4047425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).