(E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide

C15H18N2O3S — CID 96539648

IUPAC(E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide
SMILESCCS(=O)(=O)C[C@@H](C)NC(=O)/C=C/c1cccc(C#N)c1
InChIInChI=1S/C15H18N2O3S/c1-3-21(19,20)11-12(2)17-15(18)8-7-13-5-4-6-14(9-13)10-16/h4-9,12H,3,11H2,1-2H3,(H,17,18)/b8-7+/t12-/m1/s1
InChIKeyOWYLFCUVUUKXAC-ABZNLYFFSA-N
MW306.39 g/mol
LogP1.51
Rot. Bonds6

About (E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide

(E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide (PubChem CID 96539648) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is (E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide
PubChem CID96539648
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name(E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide
SMILESCCS(=O)(=O)C[C@@H](C)NC(=O)/C=C/c1cccc(C#N)c1
InChIInChI=1S/C15H18N2O3S/c1-3-21(19,20)11-12(2)17-15(18)8-7-13-5-4-6-14(9-13)10-16/h4-9,12H,3,11H2,1-2H3,(H,17,18)/b8-7+/t12-/m1/s1
InChIKeyOWYLFCUVUUKXAC-ABZNLYFFSA-N
XLogP1.51
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981033
3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide
CID 61245487
(2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562763
2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid
CID 43469811
4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81063460
(E)-3-(3-cyanophenyl)-N-(1-methoxypropan-2-ylsulfonyl)prop-2-enamide
CID 91642737
3-(3-cyanophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide
CID 76924053
(E)-3-(3-cyanophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115884334
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
(2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107820961
3-(3-cyanophenyl)-N-(2-hydroxypropyl)-N-methylprop-2-enamide
CID 76939981
2-[3-(3-cyanophenyl)prop-2-enoyl-methylamino]propanoic acid
CID 76947167

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide (CID 96539648) is (E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide is CCS(=O)(=O)C[C@@H](C)NC(=O)/C=C/c1cccc(C#N)c1.
What is the InChIKey of (E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide?
The InChIKey is OWYLFCUVUUKXAC-ABZNLYFFSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-21(19,20)11-12(2)17-15(18)8-7-13-5-4-6-14(9-13)10-16/h4-9,12H,3,11H2,1-2H3,(H,17,18)/b8-7+/t12-/m1/s1.
What are the key properties of (E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide?
(E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide has a molecular weight of 306.39 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide is sourced from PubChem (CID 96539648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).