3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide

C11H12N2O3S — CID 173201309

IUPAC3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide
SMILESO=C(C=Cc1cccnc1)NCCC=S(=O)=O
InChIInChI=1S/C11H12N2O3S/c14-11(13-7-2-8-17(15)16)5-4-10-3-1-6-12-9-10/h1,3-6,8-9H,2,7H2,(H,13,14)
InChIKeyMWKKFEACSHVBIR-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.28
Rot. Bonds5

About 3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide

3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide (PubChem CID 173201309) has the molecular formula C11H12N2O3S and a molecular weight of 252.30 g/mol. Its IUPAC name is 3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide.

Molecular Properties

Compound Name3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide
PubChem CID173201309
Molecular FormulaC11H12N2O3S
Molecular Weight252.30 g/mol
Exact Mass252.06
IUPAC Name3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide
SMILESO=C(C=Cc1cccnc1)NCCC=S(=O)=O
InChIInChI=1S/C11H12N2O3S/c14-11(13-7-2-8-17(15)16)5-4-10-3-1-6-12-9-10/h1,3-6,8-9H,2,7H2,(H,13,14)
InChIKeyMWKKFEACSHVBIR-UHFFFAOYSA-N
XLogP0.28
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-hydroxyethyl)-3-pyridin-3-ylprop-2-enamide
CID 43416816
7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid
CID 74872321
(E)-N-(5-hydroxy-4-methylpentyl)-3-pyridin-3-ylprop-2-enamide
CID 113340817
(E)-N-[2-(3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501818
methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate
CID 43423203
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 103843405
(E)-N-[2-(2,4-dihydroxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 20701349
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
(Z)-3-pyridin-3-yl-N-[2-(1,3-thiazol-4-yl)ethyl]prop-2-enamide
CID 98518017
4-methyl-6-(3-pyridin-3-ylprop-2-enoylamino)hexanoic acid
CID 77024850
N-(2-hydroxy-1-phenylethyl)-3-pyridin-3-ylprop-2-enamide
CID 76988075
(E)-N-[(2S)-2-phenoxypropyl]-3-pyridin-3-ylprop-2-enamide
CID 95378350

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide?
The IUPAC name of 3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide (CID 173201309) is 3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide.
What is the SMILES notation for 3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide?
The canonical SMILES for 3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide is O=C(C=Cc1cccnc1)NCCC=S(=O)=O.
What is the InChIKey of 3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide?
The InChIKey is MWKKFEACSHVBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c14-11(13-7-2-8-17(15)16)5-4-10-3-1-6-12-9-10/h1,3-6,8-9H,2,7H2,(H,13,14).
What are the key properties of 3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide?
3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide has a molecular weight of 252.30 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide is sourced from PubChem (CID 173201309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).