2-(benzenesulfonyl)-3-[2-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile

C27H27NO4S — CID 4178374

IUPAC2-(benzenesulfonyl)-3-[2-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cccc(C=C(C#N)S(=O)(=O)c2ccccc2)c1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H27NO4S/c1-27(2,3)22-15-13-20(14-16-22)19-32-26-21(9-8-12-25(26)31-4)17-24(18-28)33(29,30)23-10-6-5-7-11-23/h5-17H,19H2,1-4H3
InChIKeySPEJVBYNVJCVSB-UHFFFAOYSA-N
MW461.58 g/mol
LogP5.91
Rot. Bonds7

About 2-(benzenesulfonyl)-3-[2-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile

2-(benzenesulfonyl)-3-[2-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (PubChem CID 4178374) has the molecular formula C27H27NO4S and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-[2-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-[2-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
PubChem CID4178374
Molecular FormulaC27H27NO4S
Molecular Weight461.58 g/mol
Exact Mass461.17
IUPAC Name2-(benzenesulfonyl)-3-[2-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cccc(C=C(C#N)S(=O)(=O)c2ccccc2)c1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H27NO4S/c1-27(2,3)22-15-13-20(14-16-22)19-32-26-21(9-8-12-25(26)31-4)17-24(18-28)33(29,30)23-10-6-5-7-11-23/h5-17H,19H2,1-4H3
InChIKeySPEJVBYNVJCVSB-UHFFFAOYSA-N
XLogP5.91
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]-3-methoxyphenyl]prop-2-enenitrile
CID 4175391
2-(benzenesulfonyl)-3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4178369
2-(benzenesulfonyl)-3-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4178368
2-(benzenesulfonyl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 5043605
2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 1186432
(E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile
CID 970119
(E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2677654
(E)-2-(benzenesulfonyl)-3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 2208875
2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5212336
3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4162653
2-(benzenesulfonyl)-3-[2-[(2-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 5043607
(E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)pyrrol-2-yl]prop-2-enenitrile
CID 142674700

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-[2-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-[2-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (CID 4178374) is 2-(benzenesulfonyl)-3-[2-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-[2-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-[2-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is COc1cccc(C=C(C#N)S(=O)(=O)c2ccccc2)c1OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-[2-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The InChIKey is SPEJVBYNVJCVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4S/c1-27(2,3)22-15-13-20(14-16-22)19-32-26-21(9-8-12-25(26)31-4)17-24(18-28)33(29,30)23-10-6-5-7-11-23/h5-17H,19H2,1-4H3.
What are the key properties of 2-(benzenesulfonyl)-3-[2-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
2-(benzenesulfonyl)-3-[2-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile has a molecular weight of 461.58 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-[2-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 4178374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).