5-methyl-1-[3-(prop-2-enylsulfamoyl)benzoyl]piperidine-3-carboxylic acid

C17H22N2O5S — CID 122119219

IUPAC5-methyl-1-[3-(prop-2-enylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)N2CC(C)CC(C(=O)O)C2)c1
InChIInChI=1S/C17H22N2O5S/c1-3-7-18-25(23,24)15-6-4-5-13(9-15)16(20)19-10-12(2)8-14(11-19)17(21)22/h3-6,9,12,14,18H,1,7-8,10-11H2,2H3,(H,21,22)
InChIKeyIRSCNMDUVUXPAL-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.33
Rot. Bonds6

About 5-methyl-1-[3-(prop-2-enylsulfamoyl)benzoyl]piperidine-3-carboxylic acid

5-methyl-1-[3-(prop-2-enylsulfamoyl)benzoyl]piperidine-3-carboxylic acid (PubChem CID 122119219) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 5-methyl-1-[3-(prop-2-enylsulfamoyl)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[3-(prop-2-enylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
PubChem CID122119219
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name5-methyl-1-[3-(prop-2-enylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)N2CC(C)CC(C(=O)O)C2)c1
InChIInChI=1S/C17H22N2O5S/c1-3-7-18-25(23,24)15-6-4-5-13(9-15)16(20)19-10-12(2)8-14(11-19)17(21)22/h3-6,9,12,14,18H,1,7-8,10-11H2,2H3,(H,21,22)
InChIKeyIRSCNMDUVUXPAL-UHFFFAOYSA-N
XLogP1.33
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylpiperidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 46652326
3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 109062386
N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 46442928
3-[3-(methylamino)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 119487555
3-(piperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119400111
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 119542652
cis-(1S,3R)-3-[[3-(prop-2-enylsulfamoyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120676463
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119542651
3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 55645949
3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 55376240
3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 120996857
3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 97019761

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[3-(prop-2-enylsulfamoyl)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[3-(prop-2-enylsulfamoyl)benzoyl]piperidine-3-carboxylic acid (CID 122119219) is 5-methyl-1-[3-(prop-2-enylsulfamoyl)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[3-(prop-2-enylsulfamoyl)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[3-(prop-2-enylsulfamoyl)benzoyl]piperidine-3-carboxylic acid is C=CCNS(=O)(=O)c1cccc(C(=O)N2CC(C)CC(C(=O)O)C2)c1.
What is the InChIKey of 5-methyl-1-[3-(prop-2-enylsulfamoyl)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is IRSCNMDUVUXPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-3-7-18-25(23,24)15-6-4-5-13(9-15)16(20)19-10-12(2)8-14(11-19)17(21)22/h3-6,9,12,14,18H,1,7-8,10-11H2,2H3,(H,21,22).
What are the key properties of 5-methyl-1-[3-(prop-2-enylsulfamoyl)benzoyl]piperidine-3-carboxylic acid?
5-methyl-1-[3-(prop-2-enylsulfamoyl)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 366.44 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[3-(prop-2-enylsulfamoyl)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122119219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).