(E)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-(3-fluorophenyl)-N-methylprop-2-enamide

C15H20FNO3S — CID 96533240

IUPAC(E)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
SMILESCCS(=O)(=O)C[C@H](C)N(C)C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C15H20FNO3S/c1-4-21(19,20)11-12(2)17(3)15(18)9-8-13-6-5-7-14(16)10-13/h5-10,12H,4,11H2,1-3H3/b9-8+/t12-/m0/s1
InChIKeyDOWWRADFSGKTHZ-BCPZQOPPSA-N
MW313.39 g/mol
LogP2.12
Rot. Bonds6

About (E)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-(3-fluorophenyl)-N-methylprop-2-enamide

(E)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-(3-fluorophenyl)-N-methylprop-2-enamide (PubChem CID 96533240) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is (E)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-(3-fluorophenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
PubChem CID96533240
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name(E)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
SMILESCCS(=O)(=O)C[C@H](C)N(C)C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C15H20FNO3S/c1-4-21(19,20)11-12(2)17(3)15(18)9-8-13-6-5-7-14(16)10-13/h5-10,12H,4,11H2,1-3H3/b9-8+/t12-/m0/s1
InChIKeyDOWWRADFSGKTHZ-BCPZQOPPSA-N
XLogP2.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.12
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

2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 60830344
(Z)-3-(3-fluorophenyl)-N-methoxy-N-methylprop-2-enamide
CID 97305733
3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid
CID 60989553
(E)-3-(3-aminophenyl)-N-butan-2-yl-N-methylprop-2-enamide
CID 115342800
N-benzyl-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 78774303
(E)-3-(3-fluorophenyl)-N-(4-hydroxyphenyl)-N-methylprop-2-enamide
CID 84554353
3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037539
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 40605985
(E)-3-(3-fluorophenyl)-N-methyl-N-(2-methylsulfonylcyclohexyl)prop-2-enamide
CID 75407723
(E)-3-(3-fluorophenyl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide
CID 115759765
N-[1-[3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-N-methylethanesulfonamide
CID 72689495
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 7760313

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-(3-fluorophenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-(3-fluorophenyl)-N-methylprop-2-enamide (CID 96533240) is (E)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-(3-fluorophenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-(3-fluorophenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-(3-fluorophenyl)-N-methylprop-2-enamide is CCS(=O)(=O)C[C@H](C)N(C)C(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of (E)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-(3-fluorophenyl)-N-methylprop-2-enamide?
The InChIKey is DOWWRADFSGKTHZ-BCPZQOPPSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-4-21(19,20)11-12(2)17(3)15(18)9-8-13-6-5-7-14(16)10-13/h5-10,12H,4,11H2,1-3H3/b9-8+/t12-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-(3-fluorophenyl)-N-methylprop-2-enamide?
(E)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-(3-fluorophenyl)-N-methylprop-2-enamide has a molecular weight of 313.39 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-(3-fluorophenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 96533240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).