(E)-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methylpent-2-enamide

C13H22F2N2O3S — CID 99816697

IUPAC(E)-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methylpent-2-enamide
SMILESCC/C=C(\C)C(=O)NCC1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C13H22F2N2O3S/c1-3-4-10(2)12(18)16-9-11-5-7-17(8-6-11)21(19,20)13(14)15/h4,11,13H,3,5-9H2,1-2H3,(H,16,18)/b10-4+
InChIKeyOUKZBQSTGKMRNS-ONNFQVAWSA-N
MW324.39 g/mol
LogP1.72
Rot. Bonds6

About (E)-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methylpent-2-enamide

(E)-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methylpent-2-enamide (PubChem CID 99816697) has the molecular formula C13H22F2N2O3S and a molecular weight of 324.39 g/mol. Its IUPAC name is (E)-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methylpent-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methylpent-2-enamide
PubChem CID99816697
Molecular FormulaC13H22F2N2O3S
Molecular Weight324.39 g/mol
Exact Mass324.13
IUPAC Name(E)-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methylpent-2-enamide
SMILESCC/C=C(\C)C(=O)NCC1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C13H22F2N2O3S/c1-3-4-10(2)12(18)16-9-11-5-7-17(8-6-11)21(19,20)13(14)15/h4,11,13H,3,5-9H2,1-2H3,(H,16,18)/b10-4+
InChIKeyOUKZBQSTGKMRNS-ONNFQVAWSA-N
XLogP1.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.72
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 (E)-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methylpent-2-enamide?
The IUPAC name of (E)-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methylpent-2-enamide (CID 99816697) is (E)-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methylpent-2-enamide.
What is the SMILES notation for (E)-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methylpent-2-enamide?
The canonical SMILES for (E)-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methylpent-2-enamide is CC/C=C(\C)C(=O)NCC1CCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of (E)-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methylpent-2-enamide?
The InChIKey is OUKZBQSTGKMRNS-ONNFQVAWSA-N. The full InChI is InChI=1S/C13H22F2N2O3S/c1-3-4-10(2)12(18)16-9-11-5-7-17(8-6-11)21(19,20)13(14)15/h4,11,13H,3,5-9H2,1-2H3,(H,16,18)/b10-4+.
What are the key properties of (E)-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methylpent-2-enamide?
(E)-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methylpent-2-enamide has a molecular weight of 324.39 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methylpent-2-enamide is sourced from PubChem (CID 99816697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).