(E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide

C15H19ClN2O3S — CID 46566592

IUPAC(E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
SMILESCS(=O)(=O)N1CCC(NC(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H19ClN2O3S/c1-22(20,21)18-10-8-14(9-11-18)17-15(19)7-4-12-2-5-13(16)6-3-12/h2-7,14H,8-11H2,1H3,(H,17,19)/b7-4+
InChIKeyKSRSSQZFABVITA-QPJJXVBHSA-N
MW342.85 g/mol
LogP1.89
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide

(E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide (PubChem CID 46566592) has the molecular formula C15H19ClN2O3S and a molecular weight of 342.85 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
PubChem CID46566592
Molecular FormulaC15H19ClN2O3S
Molecular Weight342.85 g/mol
Exact Mass342.08
IUPAC Name(E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
SMILESCS(=O)(=O)N1CCC(NC(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H19ClN2O3S/c1-22(20,21)18-10-8-14(9-11-18)17-15(19)7-4-12-2-5-13(16)6-3-12/h2-7,14H,8-11H2,1H3,(H,17,19)/b7-4+
InChIKeyKSRSSQZFABVITA-QPJJXVBHSA-N
XLogP1.89
TPSA66.48 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 ≤ 51.89
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

ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542176
(E)-3-(5-bromo-2-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
CID 46462391
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
CID 46566449
(E)-N-(1-methylsulfonylpiperidin-4-yl)-3-naphthalen-1-ylprop-2-enamide
CID 46566520
(E)-3-(4-chlorophenyl)-N-(3-methylcyclopentyl)prop-2-enamide
CID 14967663
(E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 6073142
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
CID 46566499
2,5-dichloro-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 108561587
(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 24614354
(E)-3-(4-chlorophenyl)-N-(1-pyridin-2-ylpyrrolidin-3-yl)prop-2-enamide
CID 90621335
(E)-3-(4-chlorophenyl)-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]prop-2-enamide
CID 108924939
(E)-3-(4-chlorophenyl)-N-methylsulfonylprop-2-enamide
CID 47232697

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide (CID 46566592) is (E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide is CS(=O)(=O)N1CCC(NC(=O)/C=C/c2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide?
The InChIKey is KSRSSQZFABVITA-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H19ClN2O3S/c1-22(20,21)18-10-8-14(9-11-18)17-15(19)7-4-12-2-5-13(16)6-3-12/h2-7,14H,8-11H2,1H3,(H,17,19)/b7-4+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide has a molecular weight of 342.85 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide is sourced from PubChem (CID 46566592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).