(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide

C17H18N2O3S — CID 134047995

IUPAC(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(NC(=O)/C=C/c1cccnc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H18N2O3S/c1-13(15-6-8-16(9-7-15)23(2,21)22)19-17(20)10-5-14-4-3-11-18-12-14/h3-13H,1-2H3,(H,19,20)/b10-5+
InChIKeyMYLYPPJBOOIBIZ-BJMVGYQFSA-N
MW330.41 g/mol
LogP2.38
Rot. Bonds5

About (E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 134047995) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is (E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID134047995
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(NC(=O)/C=C/c1cccnc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H18N2O3S/c1-13(15-6-8-16(9-7-15)23(2,21)22)19-17(20)10-5-14-4-3-11-18-12-14/h3-13H,1-2H3,(H,19,20)/b10-5+
InChIKeyMYLYPPJBOOIBIZ-BJMVGYQFSA-N
XLogP2.38
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.38
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)-N-[1-(4-aminophenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 175541774
(E)-N-[1-(1H-pyrazol-4-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 103855933
(E)-3-(3-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
CID 51247103
molecular hydrogen;(E)-N-propan-2-yl-3-pyridin-3-ylprop-2-enamide
CID 168909780
(E)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 38091744
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
CID 55433249
(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-naphthalen-1-ylprop-2-enamide
CID 51313535
(E)-3-(3-aminophenyl)-N-[(1R)-1-pyridin-3-ylethyl]prop-2-enamide
CID 115344800
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
(E)-N-[1-(1-benzofuran-2-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 134047555
(2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid
CID 80750784

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide (CID 134047995) is (E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide is CC(NC(=O)/C=C/c1cccnc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is MYLYPPJBOOIBIZ-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-13(15-6-8-16(9-7-15)23(2,21)22)19-17(20)10-5-14-4-3-11-18-12-14/h3-13H,1-2H3,(H,19,20)/b10-5+.
What are the key properties of (E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 330.41 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 134047995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).