[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate

C18H24N2O5S — CID 7828465

IUPAC[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C18H24N2O5S/c1-3-10-19-26(23,24)16-8-6-15(7-9-16)18(22)25-13-17(21)20-11-4-5-14(2)12-20/h3,6-9,14,19H,1,4-5,10-13H2,2H3/t14-/m1/s1
InChIKeyUWSKQVCOMHQPBS-CQSZACIVSA-N
MW380.47 g/mol
LogP1.57
Rot. Bonds7

About [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate (PubChem CID 7828465) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
PubChem CID7828465
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C18H24N2O5S/c1-3-10-19-26(23,24)16-8-6-15(7-9-16)18(22)25-13-17(21)20-11-4-5-14(2)12-20/h3,6-9,14,19H,1,4-5,10-13H2,2H3/t14-/m1/s1
InChIKeyUWSKQVCOMHQPBS-CQSZACIVSA-N
XLogP1.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.57
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-(azocan-1-yl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8568392
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828473
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830653
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 4652070
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 7377138
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 11918171
[2-(cyclopentylamino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828443
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate
CID 55601624
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078989
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2094002
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(benzenesulfonamido)benzoate
CID 7247767

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate (CID 7828465) is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCC[C@@H](C)C2)cc1.
What is the InChIKey of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is UWSKQVCOMHQPBS-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-3-10-19-26(23,24)16-8-6-15(7-9-16)18(22)25-13-17(21)20-11-4-5-14(2)12-20/h3,6-9,14,19H,1,4-5,10-13H2,2H3/t14-/m1/s1.
What are the key properties of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate?
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 380.47 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 7828465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).