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

C15H19ClN2O3S — CID 95763389

IUPAC[(3R)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)C[C@@H]1CCCN(C(=O)/C=C/c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H19ClN2O3S/c16-14-6-3-12(4-7-14)5-8-15(19)18-9-1-2-13(10-18)11-22(17,20)21/h3-8,13H,1-2,9-11H2,(H2,17,20,21)/b8-5+/t13-/m1/s1
InChIKeyUBMOZTCFMBJBNR-OQHXTRMZSA-N
MW342.85 g/mol
LogP1.88
Rot. Bonds4

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

[(3R)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide (PubChem CID 95763389) has the molecular formula C15H19ClN2O3S and a molecular weight of 342.85 g/mol. Its IUPAC name is [(3R)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[(3R)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide
PubChem CID95763389
Molecular FormulaC15H19ClN2O3S
Molecular Weight342.85 g/mol
Exact Mass342.08
IUPAC Name[(3R)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)C[C@@H]1CCCN(C(=O)/C=C/c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H19ClN2O3S/c16-14-6-3-12(4-7-14)5-8-15(19)18-9-1-2-13(10-18)11-22(17,20)21/h3-8,13H,1-2,9-11H2,(H2,17,20,21)/b8-5+/t13-/m1/s1
InChIKeyUBMOZTCFMBJBNR-OQHXTRMZSA-N
XLogP1.88
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 51.88
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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Related Compounds

(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 102978536
(E)-3-(4-chlorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415670
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865
(E)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087
1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 77061686
4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 43589542
N-[(3R)-1-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide
CID 97455118
[(3S)-1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]methanesulfonamide
CID 96515234
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 43422371
3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 45238368
3-(4-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79030316
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of [(3R)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide (CID 95763389) is [(3R)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for [(3R)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for [(3R)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide is NS(=O)(=O)C[C@@H]1CCCN(C(=O)/C=C/c2ccc(Cl)cc2)C1.
What is the InChIKey of [(3R)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is UBMOZTCFMBJBNR-OQHXTRMZSA-N. The full InChI is InChI=1S/C15H19ClN2O3S/c16-14-6-3-12(4-7-14)5-8-15(19)18-9-1-2-13(10-18)11-22(17,20)21/h3-8,13H,1-2,9-11H2,(H2,17,20,21)/b8-5+/t13-/m1/s1.
What are the key properties of [(3R)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide?
[(3R)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 342.85 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 95763389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).