N-(1-diethoxyphosphoryl-3-phenylbut-3-enyl)benzenesulfonamide

C20H26NO5PS — CID 14790032

IUPACN-(1-diethoxyphosphoryl-3-phenylbut-3-enyl)benzenesulfonamide
SMILESC=C(CC(NS(=O)(=O)c1ccccc1)P(=O)(OCC)OCC)c1ccccc1
InChIInChI=1S/C20H26NO5PS/c1-4-25-27(22,26-5-2)20(16-17(3)18-12-8-6-9-13-18)21-28(23,24)19-14-10-7-11-15-19/h6-15,20-21H,3-5,16H2,1-2H3
InChIKeyZTSIVSAUPVOZDS-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.66
Rot. Bonds11

About N-(1-diethoxyphosphoryl-3-phenylbut-3-enyl)benzenesulfonamide

N-(1-diethoxyphosphoryl-3-phenylbut-3-enyl)benzenesulfonamide (PubChem CID 14790032) has the molecular formula C20H26NO5PS and a molecular weight of 423.47 g/mol. Its IUPAC name is N-(1-diethoxyphosphoryl-3-phenylbut-3-enyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-diethoxyphosphoryl-3-phenylbut-3-enyl)benzenesulfonamide
PubChem CID14790032
Molecular FormulaC20H26NO5PS
Molecular Weight423.47 g/mol
Exact Mass423.13
IUPAC NameN-(1-diethoxyphosphoryl-3-phenylbut-3-enyl)benzenesulfonamide
SMILESC=C(CC(NS(=O)(=O)c1ccccc1)P(=O)(OCC)OCC)c1ccccc1
InChIInChI=1S/C20H26NO5PS/c1-4-25-27(22,26-5-2)20(16-17(3)18-12-8-6-9-13-18)21-28(23,24)19-14-10-7-11-15-19/h6-15,20-21H,3-5,16H2,1-2H3
InChIKeyZTSIVSAUPVOZDS-UHFFFAOYSA-N
XLogP4.66
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-diethoxyphosphoryl-3-phenylbut-3-enyl)benzenesulfonamide?
The IUPAC name of N-(1-diethoxyphosphoryl-3-phenylbut-3-enyl)benzenesulfonamide (CID 14790032) is N-(1-diethoxyphosphoryl-3-phenylbut-3-enyl)benzenesulfonamide.
What is the SMILES notation for N-(1-diethoxyphosphoryl-3-phenylbut-3-enyl)benzenesulfonamide?
The canonical SMILES for N-(1-diethoxyphosphoryl-3-phenylbut-3-enyl)benzenesulfonamide is C=C(CC(NS(=O)(=O)c1ccccc1)P(=O)(OCC)OCC)c1ccccc1.
What is the InChIKey of N-(1-diethoxyphosphoryl-3-phenylbut-3-enyl)benzenesulfonamide?
The InChIKey is ZTSIVSAUPVOZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO5PS/c1-4-25-27(22,26-5-2)20(16-17(3)18-12-8-6-9-13-18)21-28(23,24)19-14-10-7-11-15-19/h6-15,20-21H,3-5,16H2,1-2H3.
What are the key properties of N-(1-diethoxyphosphoryl-3-phenylbut-3-enyl)benzenesulfonamide?
N-(1-diethoxyphosphoryl-3-phenylbut-3-enyl)benzenesulfonamide has a molecular weight of 423.47 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-diethoxyphosphoryl-3-phenylbut-3-enyl)benzenesulfonamide is sourced from PubChem (CID 14790032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).