2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile

C22H16BrNO3S — CID 1186432

IUPAC2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1OCc1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H16BrNO3S/c23-19-12-10-17(11-13-19)16-27-22-9-5-4-6-18(22)14-21(15-24)28(25,26)20-7-2-1-3-8-20/h1-14H,16H2
InChIKeyTVDVLAMPILJBKJ-UHFFFAOYSA-N
MW454.35 g/mol
LogP5.37
Rot. Bonds6

About 2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile

2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 1186432) has the molecular formula C22H16BrNO3S and a molecular weight of 454.35 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
PubChem CID1186432
Molecular FormulaC22H16BrNO3S
Molecular Weight454.35 g/mol
Exact Mass453.00
IUPAC Name2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1OCc1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H16BrNO3S/c23-19-12-10-17(11-13-19)16-27-22-9-5-4-6-18(22)14-21(15-24)28(25,26)20-7-2-1-3-8-20/h1-14H,16H2
InChIKeyTVDVLAMPILJBKJ-UHFFFAOYSA-N
XLogP5.37
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.35
LogP ≤ 55.37
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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Related Compounds

3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4162653
2-(benzenesulfonyl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 5043605
2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4175391
(E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2677654
2-(benzenesulfonyl)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5070643
(E)-2-(benzenesulfonyl)-3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 2208875
2-(benzenesulfonyl)-3-[2-[(2-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 5043607
2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5212336
2-(benzenesulfonyl)-3-[2-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4178374
(E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 978051
(Z)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126382364
(E)-2-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile
CID 9042055

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile (CID 1186432) is 2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile is N#CC(=Cc1ccccc1OCc1ccc(Br)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile?
The InChIKey is TVDVLAMPILJBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrNO3S/c23-19-12-10-17(11-13-19)16-27-22-9-5-4-6-18(22)14-21(15-24)28(25,26)20-7-2-1-3-8-20/h1-14H,16H2.
What are the key properties of 2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile?
2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 454.35 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 1186432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).