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

C24H29N3O5S — CID 4664437

IUPAC[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1ccccc1
InChIInChI=1S/C24H29N3O5S/c1-2-21(18-10-5-3-6-11-18)24(29)32-17-23(28)26-19-12-9-13-20(16-19)33(30,31)27-22-14-7-4-8-15-25-22/h3,5-6,9-13,16,21H,2,4,7-8,14-15,17H2,1H3,(H,25,27)(H,26,28)
InChIKeyKNEUUKGZSWDQHY-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.61
Rot. Bonds8

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

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-phenylbutanoate (PubChem CID 4664437) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-phenylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-phenylbutanoate
PubChem CID4664437
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1ccccc1
InChIInChI=1S/C24H29N3O5S/c1-2-21(18-10-5-3-6-11-18)24(29)32-17-23(28)26-19-12-9-13-20(16-19)33(30,31)27-22-14-7-4-8-15-25-22/h3,5-6,9-13,16,21H,2,4,7-8,14-15,17H2,1H3,(H,25,27)(H,26,28)
InChIKeyKNEUUKGZSWDQHY-UHFFFAOYSA-N
XLogP3.61
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-phenylbutanoate with MolForge

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Related Compounds

[2-Oxo-2-(3-sulfamoylanilino)ethyl] cyclohexanecarboxylate
CID 3359578
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,5-dimethylbenzoate
CID 3525948
[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] 2-methylcyclopropane-1-carboxylate
CID 4036552
[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] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4591220
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,4-dimethylbenzoate
CID 5104961
[2-[3-(Dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] cyclohexanecarboxylate
CID 5183111
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3,5-dimethylbenzoate
CID 5204354
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-cyclohexylpropanoate
CID 7840791
[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-phenylbutanoate
CID 24979578

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-phenylbutanoate?
The IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-phenylbutanoate (CID 4664437) is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-phenylbutanoate.
What is the SMILES notation for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-phenylbutanoate?
The canonical SMILES for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-phenylbutanoate is CCC(C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-phenylbutanoate?
The InChIKey is KNEUUKGZSWDQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-2-21(18-10-5-3-6-11-18)24(29)32-17-23(28)26-19-12-9-13-20(16-19)33(30,31)27-22-14-7-4-8-15-25-22/h3,5-6,9-13,16,21H,2,4,7-8,14-15,17H2,1H3,(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] 2-phenylbutanoate?
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-phenylbutanoate has a molecular weight of 471.58 g/mol, XLogP of 3.61, 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] 2-phenylbutanoate is sourced from PubChem (CID 4664437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).