[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide

C16H22N2O3S — CID 86768872

IUPAC[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide
SMILESCc1ccc(/C=C/C(=O)N2CCCC(CS(N)(=O)=O)C2)cc1
InChIInChI=1S/C16H22N2O3S/c1-13-4-6-14(7-5-13)8-9-16(19)18-10-2-3-15(11-18)12-22(17,20)21/h4-9,15H,2-3,10-12H2,1H3,(H2,17,20,21)/b9-8+
InChIKeyPQZNDXPSIDXFQU-CMDGGOBGSA-N
MW322.43 g/mol
LogP1.54
Rot. Bonds4

About [1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide

[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide (PubChem CID 86768872) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is [1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide
PubChem CID86768872
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide
SMILESCc1ccc(/C=C/C(=O)N2CCCC(CS(N)(=O)=O)C2)cc1
InChIInChI=1S/C16H22N2O3S/c1-13-4-6-14(7-5-13)8-9-16(19)18-10-2-3-15(11-18)12-22(17,20)21/h4-9,15H,2-3,10-12H2,1H3,(H2,17,20,21)/b9-8+
InChIKeyPQZNDXPSIDXFQU-CMDGGOBGSA-N
XLogP1.54
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of [1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide (CID 86768872) is [1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide is Cc1ccc(/C=C/C(=O)N2CCCC(CS(N)(=O)=O)C2)cc1.
What is the InChIKey of [1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is PQZNDXPSIDXFQU-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-13-4-6-14(7-5-13)8-9-16(19)18-10-2-3-15(11-18)12-22(17,20)21/h4-9,15H,2-3,10-12H2,1H3,(H2,17,20,21)/b9-8+.
What are the key properties of [1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide?
[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 322.43 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 86768872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).