3-[1,1-bis(benzenesulfonyl)but-3-enyl]pyridine

C21H19NO4S2 — CID 86034607

IUPAC3-[1,1-bis(benzenesulfonyl)but-3-enyl]pyridine
SMILESC=CCC(c1cccnc1)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H19NO4S2/c1-2-15-21(18-10-9-16-22-17-18,27(23,24)19-11-5-3-6-12-19)28(25,26)20-13-7-4-8-14-20/h2-14,16-17H,1,15H2
InChIKeyOWPRXJNTEQFFKA-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.76
Rot. Bonds7

About 3-[1,1-bis(benzenesulfonyl)but-3-enyl]pyridine

3-[1,1-bis(benzenesulfonyl)but-3-enyl]pyridine (PubChem CID 86034607) has the molecular formula C21H19NO4S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[1,1-bis(benzenesulfonyl)but-3-enyl]pyridine.

Molecular Properties

Compound Name3-[1,1-bis(benzenesulfonyl)but-3-enyl]pyridine
PubChem CID86034607
Molecular FormulaC21H19NO4S2
Molecular Weight413.52 g/mol
Exact Mass413.08
IUPAC Name3-[1,1-bis(benzenesulfonyl)but-3-enyl]pyridine
SMILESC=CCC(c1cccnc1)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H19NO4S2/c1-2-15-21(18-10-9-16-22-17-18,27(23,24)19-11-5-3-6-12-19)28(25,26)20-13-7-4-8-14-20/h2-14,16-17H,1,15H2
InChIKeyOWPRXJNTEQFFKA-UHFFFAOYSA-N
XLogP3.76
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-1-pyridin-3-ylbut-3-en-1-ol
CID 13193271
2-(benzenesulfonyl)pent-4-en-2-ylbenzene
CID 25111406
3-[(2S)-2-benzylsulfonylbut-3-en-2-yl]pyridine
CID 166439241
[2-(benzenesulfonyl)-2-benzylpent-4-enyl]benzene
CID 102026449
3-(benzenesulfonyl)pyridine
CID 5147032
2-pyridin-3-ylhex-5-en-2-ol
CID 15642446
4-oxo-2-phenyl-2-pyridin-3-ylbutanamide
CID 174457526
dilithium;1-phenylbut-3-ene-1,1-diolate
CID 134892935
4-propylhept-1-en-4-ylbenzene
CID 123221616
3-[(E)-2-(benzenesulfonyl)ethenyl]pyridine
CID 11817425
N-(3,3-diphenylpropyl)pyridine-3-sulfonamide
CID 25036176
(Z)-1,3-diphenyl-1-pyridin-3-ylprop-2-en-1-ol
CID 6446244

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-bis(benzenesulfonyl)but-3-enyl]pyridine?
The IUPAC name of 3-[1,1-bis(benzenesulfonyl)but-3-enyl]pyridine (CID 86034607) is 3-[1,1-bis(benzenesulfonyl)but-3-enyl]pyridine.
What is the SMILES notation for 3-[1,1-bis(benzenesulfonyl)but-3-enyl]pyridine?
The canonical SMILES for 3-[1,1-bis(benzenesulfonyl)but-3-enyl]pyridine is C=CCC(c1cccnc1)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[1,1-bis(benzenesulfonyl)but-3-enyl]pyridine?
The InChIKey is OWPRXJNTEQFFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S2/c1-2-15-21(18-10-9-16-22-17-18,27(23,24)19-11-5-3-6-12-19)28(25,26)20-13-7-4-8-14-20/h2-14,16-17H,1,15H2.
What are the key properties of 3-[1,1-bis(benzenesulfonyl)but-3-enyl]pyridine?
3-[1,1-bis(benzenesulfonyl)but-3-enyl]pyridine has a molecular weight of 413.52 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-bis(benzenesulfonyl)but-3-enyl]pyridine is sourced from PubChem (CID 86034607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).