[2-(azocan-1-yl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate

C19H26N2O5S — CID 8568392

IUPAC[2-(azocan-1-yl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCCCCC2)cc1
InChIInChI=1S/C19H26N2O5S/c1-2-12-20-27(24,25)17-10-8-16(9-11-17)19(23)26-15-18(22)21-13-6-4-3-5-7-14-21/h2,8-11,20H,1,3-7,12-15H2
InChIKeyYCAYGRSBUAXGOF-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.10
Rot. Bonds7

About [2-(azocan-1-yl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate

[2-(azocan-1-yl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate (PubChem CID 8568392) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is [2-(azocan-1-yl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(azocan-1-yl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
PubChem CID8568392
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name[2-(azocan-1-yl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCCCCC2)cc1
InChIInChI=1S/C19H26N2O5S/c1-2-12-20-27(24,25)17-10-8-16(9-11-17)19(23)26-15-18(22)21-13-6-4-3-5-7-14-21/h2,8-11,20H,1,3-7,12-15H2
InChIKeyYCAYGRSBUAXGOF-UHFFFAOYSA-N
XLogP2.10
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828465
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828473
(2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7578759
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(phenylsulfamoyl)benzoate
CID 2372648
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-(prop-2-enylsulfamoyl)benzamide
CID 9453861
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
[2-(cyclopentylamino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828443
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2550215
(2-oxo-2-pyrrolidin-1-ylethyl) 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoate
CID 41070240
N-[4-(prop-2-enylsulfamoyl)phenyl]piperidine-1-carboxamide
CID 2990833
[2-(4-fluorophenyl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828416
4-(prop-2-enylsulfamoyl)benzoic acid
CID 2512621

Frequently Asked Questions

What is the IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate (CID 8568392) is [2-(azocan-1-yl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [2-(azocan-1-yl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [2-(azocan-1-yl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCCCCC2)cc1.
What is the InChIKey of [2-(azocan-1-yl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is YCAYGRSBUAXGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-2-12-20-27(24,25)17-10-8-16(9-11-17)19(23)26-15-18(22)21-13-6-4-3-5-7-14-21/h2,8-11,20H,1,3-7,12-15H2.
What are the key properties of [2-(azocan-1-yl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate?
[2-(azocan-1-yl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 394.49 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azocan-1-yl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 8568392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).