1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid

C16H20N2O5S — CID 75417950

IUPAC1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(/C=C/C(=O)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C16H20N2O5S/c1-17-24(22,23)13-8-5-12(6-9-13)7-10-15(19)18-11-3-2-4-14(18)16(20)21/h5-10,14,17H,2-4,11H2,1H3,(H,20,21)/b10-7+
InChIKeyVKRBSAQQNCHZHA-JXMROGBWSA-N
MW352.41 g/mol
LogP1.07
Rot. Bonds5

About 1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid

1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid (PubChem CID 75417950) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid
PubChem CID75417950
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(/C=C/C(=O)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C16H20N2O5S/c1-17-24(22,23)13-8-5-12(6-9-13)7-10-15(19)18-11-3-2-4-14(18)16(20)21/h5-10,14,17H,2-4,11H2,1H3,(H,20,21)/b10-7+
InChIKeyVKRBSAQQNCHZHA-JXMROGBWSA-N
XLogP1.07
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 126786839
4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide;hydrochloride
CID 126783366
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 57367922
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 24711434
N-methyl-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzenesulfonamide
CID 34317435
4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 126786221
1-[4-(methylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355685
1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43355566
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24691683
(2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 51885587
1-[3-(4-fluorophenyl)prop-2-enoyl]-N-methylpiperidine-2-carboxamide
CID 71897284
1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43092189

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid (CID 75417950) is 1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid is CNS(=O)(=O)c1ccc(/C=C/C(=O)N2CCCCC2C(=O)O)cc1.
What is the InChIKey of 1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid?
The InChIKey is VKRBSAQQNCHZHA-JXMROGBWSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-17-24(22,23)13-8-5-12(6-9-13)7-10-15(19)18-11-3-2-4-14(18)16(20)21/h5-10,14,17H,2-4,11H2,1H3,(H,20,21)/b10-7+.
What are the key properties of 1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid?
1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid has a molecular weight of 352.41 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 75417950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).