4-[1-[(Z)-3-phenylprop-2-enyl]pyridin-1-ium-3-yl]sulfonylmorpholine bromide

C18H21BrN2O3S — CID 45049666

IUPAC4-[1-[(Z)-3-phenylprop-2-enyl]pyridin-1-ium-3-yl]sulfonylmorpholine bromide
SMILESO=S(=O)(c1ccc[n+](C/C=C\c2ccccc2)c1)N1CCOCC1.[Br-]
InChIInChI=1S/C18H21N2O3S.BrH/c21-24(22,20-12-14-23-15-13-20)18-9-5-11-19(16-18)10-4-8-17-6-2-1-3-7-17;/h1-9,11,16H,10,12-15H2;1H/q+1;/p-1/b8-4-;
InChIKeyPLZJEFBPMXWYLQ-ZYFYRQFPSA-M
MW425.35 g/mol
LogP-1.29
Rot. Bonds5

About 4-[1-[(Z)-3-phenylprop-2-enyl]pyridin-1-ium-3-yl]sulfonylmorpholine bromide

4-[1-[(Z)-3-phenylprop-2-enyl]pyridin-1-ium-3-yl]sulfonylmorpholine bromide (PubChem CID 45049666) has the molecular formula C18H21BrN2O3S and a molecular weight of 425.35 g/mol. Its IUPAC name is 4-[1-[(Z)-3-phenylprop-2-enyl]pyridin-1-ium-3-yl]sulfonylmorpholine bromide.

Molecular Properties

Compound Name4-[1-[(Z)-3-phenylprop-2-enyl]pyridin-1-ium-3-yl]sulfonylmorpholine bromide
PubChem CID45049666
Molecular FormulaC18H21BrN2O3S
Molecular Weight425.35 g/mol
Exact Mass424.05
IUPAC Name4-[1-[(Z)-3-phenylprop-2-enyl]pyridin-1-ium-3-yl]sulfonylmorpholine bromide
SMILESO=S(=O)(c1ccc[n+](C/C=C\c2ccccc2)c1)N1CCOCC1.[Br-]
InChIInChI=1S/C18H21N2O3S.BrH/c21-24(22,20-12-14-23-15-13-20)18-9-5-11-19(16-18)10-4-8-17-6-2-1-3-7-17;/h1-9,11,16H,10,12-15H2;1H/q+1;/p-1/b8-4-;
InChIKeyPLZJEFBPMXWYLQ-ZYFYRQFPSA-M
XLogP-1.29
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 5-1.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[1-[(Z)-3-phenylprop-2-enyl]pyridin-1-ium-3-yl]sulfonylmorpholine bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(benzenesulfonyl)morpholine;ethane
CID 143200179
1-(benzenesulfonyl)-4-(3-phenylprop-2-enyl)piperazine
CID 2838259
N-(4-morpholin-4-ylsulfonylphenyl)-1-phenylmethanimine
CID 968608
4-[3-[5-(3-phenylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine
CID 4880490
(E)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylprop-2-enamide
CID 30505444
4-[3-(3-morpholin-4-ylsulfonylphenyl)sulfonylphenyl]sulfonylmorpholine
CID 2054799
(Z)-N-(4-morpholin-4-ylsulfonylphenyl)-3-phenylprop-2-enamide
CID 2139660
2-(4-morpholin-4-ylsulfonylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 45372569
3-phenylprop-2-enyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 55926706
4-[4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylmorpholine
CID 53075404
4-[3-[4-(2-methylpropyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 71954483
4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]morpholine
CID 110284722

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(Z)-3-phenylprop-2-enyl]pyridin-1-ium-3-yl]sulfonylmorpholine bromide?
The IUPAC name of 4-[1-[(Z)-3-phenylprop-2-enyl]pyridin-1-ium-3-yl]sulfonylmorpholine bromide (CID 45049666) is 4-[1-[(Z)-3-phenylprop-2-enyl]pyridin-1-ium-3-yl]sulfonylmorpholine bromide.
What is the SMILES notation for 4-[1-[(Z)-3-phenylprop-2-enyl]pyridin-1-ium-3-yl]sulfonylmorpholine bromide?
The canonical SMILES for 4-[1-[(Z)-3-phenylprop-2-enyl]pyridin-1-ium-3-yl]sulfonylmorpholine bromide is O=S(=O)(c1ccc[n+](C/C=C\c2ccccc2)c1)N1CCOCC1.[Br-].
What is the InChIKey of 4-[1-[(Z)-3-phenylprop-2-enyl]pyridin-1-ium-3-yl]sulfonylmorpholine bromide?
The InChIKey is PLZJEFBPMXWYLQ-ZYFYRQFPSA-M. The full InChI is InChI=1S/C18H21N2O3S.BrH/c21-24(22,20-12-14-23-15-13-20)18-9-5-11-19(16-18)10-4-8-17-6-2-1-3-7-17;/h1-9,11,16H,10,12-15H2;1H/q+1;/p-1/b8-4-;.
What are the key properties of 4-[1-[(Z)-3-phenylprop-2-enyl]pyridin-1-ium-3-yl]sulfonylmorpholine bromide?
4-[1-[(Z)-3-phenylprop-2-enyl]pyridin-1-ium-3-yl]sulfonylmorpholine bromide has a molecular weight of 425.35 g/mol, XLogP of -1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(Z)-3-phenylprop-2-enyl]pyridin-1-ium-3-yl]sulfonylmorpholine bromide is sourced from PubChem (CID 45049666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).