2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile

C20H21NO6S — CID 68943321

IUPAC2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(CS(=O)(=O)C(C#N)=Cc2c(OC)cc(OC)cc2OC)cc1
InChIInChI=1S/C20H21NO6S/c1-24-15-7-5-14(6-8-15)13-28(22,23)17(12-21)11-18-19(26-3)9-16(25-2)10-20(18)27-4/h5-11H,13H2,1-4H3
InChIKeyUBHNJZPRVVQMOC-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.20
Rot. Bonds8

About 2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile

2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 68943321) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
PubChem CID68943321
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(CS(=O)(=O)C(C#N)=Cc2c(OC)cc(OC)cc2OC)cc1
InChIInChI=1S/C20H21NO6S/c1-24-15-7-5-14(6-8-15)13-28(22,23)17(12-21)11-18-19(26-3)9-16(25-2)10-20(18)27-4/h5-11H,13H2,1-4H3
InChIKeyUBHNJZPRVVQMOC-UHFFFAOYSA-N
XLogP3.20
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68949487
2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68948643
(E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 25052505
1,3,5-trimethoxy-2-[2-[(4-methoxyphenyl)methylsulfonyl]-2-nitroethenyl]benzene
CID 68940905
3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68940938
(E)-3-(furan-3-yl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68943906
(E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 25052597
(Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68943900
(Z)-2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile
CID 68946998
(Z)-2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile
CID 68943130
2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile
CID 68990347
2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 68945199

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile (CID 68943321) is 2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile is COc1ccc(CS(=O)(=O)C(C#N)=Cc2c(OC)cc(OC)cc2OC)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is UBHNJZPRVVQMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-24-15-7-5-14(6-8-15)13-28(22,23)17(12-21)11-18-19(26-3)9-16(25-2)10-20(18)27-4/h5-11H,13H2,1-4H3.
What are the key properties of 2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile?
2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 403.46 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 68943321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).