(E)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one

C18H25NO3S — CID 90589981

IUPAC(E)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C18H25NO3S/c1-15(2)14-23(21,22)17-10-12-19(13-11-17)18(20)9-8-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3/b9-8+
InChIKeyJZADHVFNOOMNMZ-CMDGGOBGSA-N
MW335.47 g/mol
LogP2.76
Rot. Bonds5

About (E)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 90589981) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is (E)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID90589981
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name(E)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C18H25NO3S/c1-15(2)14-23(21,22)17-10-12-19(13-11-17)18(20)9-8-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3/b9-8+
InChIKeyJZADHVFNOOMNMZ-CMDGGOBGSA-N
XLogP2.76
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]prop-2-en-1-one
CID 90594222
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
N-methyl-N-(2-methylpropyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 134058612
N-(3-methylbutyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26637084
ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde
CID 91411827
N-benzyl-1-[(E)-3-phenylprop-2-enoyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 51323600
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
methyl 2-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-propan-2-ylamino]acetate
CID 78878024
(E)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 26773682
(E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one
CID 129424094
(4aS,9aS)-4-(2-methylpropyl)-7-[(E)-3-phenylprop-2-enoyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 110126991
(1-amino-1-oxopropan-2-yl) 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 46792726

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one (CID 90589981) is (E)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one is CC(C)CS(=O)(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of (E)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is JZADHVFNOOMNMZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-15(2)14-23(21,22)17-10-12-19(13-11-17)18(20)9-8-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3/b9-8+.
What are the key properties of (E)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 335.47 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 90589981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).