2-(benzenesulfonyl)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]prop-2-enenitrile

C22H15F2NO3S — CID 2742087

IUPAC2-(benzenesulfonyl)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(OCc2cc(F)cc(F)c2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H15F2NO3S/c23-18-10-17(11-19(24)13-18)15-28-20-8-6-16(7-9-20)12-22(14-25)29(26,27)21-4-2-1-3-5-21/h1-13H,15H2
InChIKeyKMHBAGYEUBZARP-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.88
Rot. Bonds6

About 2-(benzenesulfonyl)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]prop-2-enenitrile

2-(benzenesulfonyl)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 2742087) has the molecular formula C22H15F2NO3S and a molecular weight of 411.43 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]prop-2-enenitrile
PubChem CID2742087
Molecular FormulaC22H15F2NO3S
Molecular Weight411.43 g/mol
Exact Mass411.07
IUPAC Name2-(benzenesulfonyl)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(OCc2cc(F)cc(F)c2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H15F2NO3S/c23-18-10-17(11-19(24)13-18)15-28-20-8-6-16(7-9-20)12-22(14-25)29(26,27)21-4-2-1-3-5-21/h1-13H,15H2
InChIKeyKMHBAGYEUBZARP-UHFFFAOYSA-N
XLogP4.88
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]prop-2-enenitrile (CID 2742087) is 2-(benzenesulfonyl)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]prop-2-enenitrile is N#CC(=Cc1ccc(OCc2cc(F)cc(F)c2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]prop-2-enenitrile?
The InChIKey is KMHBAGYEUBZARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2NO3S/c23-18-10-17(11-19(24)13-18)15-28-20-8-6-16(7-9-20)12-22(14-25)29(26,27)21-4-2-1-3-5-21/h1-13H,15H2.
What are the key properties of 2-(benzenesulfonyl)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]prop-2-enenitrile?
2-(benzenesulfonyl)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 411.43 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 2742087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).