[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate

C19H25FN2O5S — CID 55601624

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cc(C(=O)OCC(=O)N2CC(C)CC(C)C2)ccc1F
InChIInChI=1S/C19H25FN2O5S/c1-4-7-21-28(25,26)17-9-15(5-6-16(17)20)19(24)27-12-18(23)22-10-13(2)8-14(3)11-22/h4-6,9,13-14,21H,1,7-8,10-12H2,2-3H3
InChIKeySSGOVXOCVAQGDE-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.95
Rot. Bonds7

About [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate (PubChem CID 55601624) has the molecular formula C19H25FN2O5S and a molecular weight of 412.48 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate
PubChem CID55601624
Molecular FormulaC19H25FN2O5S
Molecular Weight412.48 g/mol
Exact Mass412.15
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cc(C(=O)OCC(=O)N2CC(C)CC(C)C2)ccc1F
InChIInChI=1S/C19H25FN2O5S/c1-4-7-21-28(25,26)17-9-15(5-6-16(17)20)19(24)27-12-18(23)22-10-13(2)8-14(3)11-22/h4-6,9,13-14,21H,1,7-8,10-12H2,2-3H3
InChIKeySSGOVXOCVAQGDE-UHFFFAOYSA-N
XLogP1.95
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.95
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,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823706
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828465
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615168
2-fluoro-5-(piperidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 134004887
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973541
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668461
[2-(azocan-1-yl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8568392
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23739221
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-aminobenzoate
CID 7781195
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2429703
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2592108
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2601982

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate (CID 55601624) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1cc(C(=O)OCC(=O)N2CC(C)CC(C)C2)ccc1F.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is SSGOVXOCVAQGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O5S/c1-4-7-21-28(25,26)17-9-15(5-6-16(17)20)19(24)27-12-18(23)22-10-13(2)8-14(3)11-22/h4-6,9,13-14,21H,1,7-8,10-12H2,2-3H3.
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 412.48 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 55601624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).