(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

C18H15Cl2NO5S — CID 2714192

IUPAC(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)S(=O)(=O)c2cc(Cl)ccc2Cl)cc(OC)c1OC
InChIInChI=1S/C18H15Cl2NO5S/c1-24-15-7-11(8-16(25-2)18(15)26-3)6-13(10-21)27(22,23)17-9-12(19)4-5-14(17)20/h4-9H,1-3H3/b13-6+
InChIKeyGXHNOXPCWUGQES-AWNIVKPZSA-N
MW428.29 g/mol
LogP4.36
Rot. Bonds6

About (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 2714192) has the molecular formula C18H15Cl2NO5S and a molecular weight of 428.29 g/mol. Its IUPAC name is (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID2714192
Molecular FormulaC18H15Cl2NO5S
Molecular Weight428.29 g/mol
Exact Mass427.00
IUPAC Name(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)S(=O)(=O)c2cc(Cl)ccc2Cl)cc(OC)c1OC
InChIInChI=1S/C18H15Cl2NO5S/c1-24-15-7-11(8-16(25-2)18(15)26-3)6-13(10-21)27(22,23)17-9-12(19)4-5-14(17)20/h4-9H,1-3H3/b13-6+
InChIKeyGXHNOXPCWUGQES-AWNIVKPZSA-N
XLogP4.36
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 2714192) is (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)S(=O)(=O)c2cc(Cl)ccc2Cl)cc(OC)c1OC.
What is the InChIKey of (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is GXHNOXPCWUGQES-AWNIVKPZSA-N. The full InChI is InChI=1S/C18H15Cl2NO5S/c1-24-15-7-11(8-16(25-2)18(15)26-3)6-13(10-21)27(22,23)17-9-12(19)4-5-14(17)20/h4-9H,1-3H3/b13-6+.
What are the key properties of (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 428.29 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 2714192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).