3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile

C23H18BrNO3S — CID 4162653

IUPAC3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)=Cc2ccccc2OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H18BrNO3S/c1-17-6-12-21(13-7-17)29(26,27)22(15-25)14-19-4-2-3-5-23(19)28-16-18-8-10-20(24)11-9-18/h2-14H,16H2,1H3
InChIKeyQIKHJWVOSNHFQX-UHFFFAOYSA-N
MW468.37 g/mol
LogP5.67
Rot. Bonds6

About 3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile

3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile (PubChem CID 4162653) has the molecular formula C23H18BrNO3S and a molecular weight of 468.37 g/mol. Its IUPAC name is 3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
PubChem CID4162653
Molecular FormulaC23H18BrNO3S
Molecular Weight468.37 g/mol
Exact Mass467.02
IUPAC Name3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)=Cc2ccccc2OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H18BrNO3S/c1-17-6-12-21(13-7-17)29(26,27)22(15-25)14-19-4-2-3-5-23(19)28-16-18-8-10-20(24)11-9-18/h2-14H,16H2,1H3
InChIKeyQIKHJWVOSNHFQX-UHFFFAOYSA-N
XLogP5.67
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.37
LogP ≤ 55.67
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

2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 1186432
2-(benzenesulfonyl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 5043605
(E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2677654
2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4175391
2-(benzenesulfonyl)-3-[2-[(2-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 5043607
(Z)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126382364
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
(E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile
CID 733344
(E)-3-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 6213635
2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5212336
(E)-2-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile
CID 9042055

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile (CID 4162653) is 3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile is Cc1ccc(S(=O)(=O)C(C#N)=Cc2ccccc2OCc2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The InChIKey is QIKHJWVOSNHFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO3S/c1-17-6-12-21(13-7-17)29(26,27)22(15-25)14-19-4-2-3-5-23(19)28-16-18-8-10-20(24)11-9-18/h2-14H,16H2,1H3.
What are the key properties of 3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile has a molecular weight of 468.37 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 4162653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).