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

C19H17Cl2NO5S — CID 68940910

IUPAC2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)S(=O)(=O)Cc2ccc(Cl)cc2Cl)c(OC)c1OC
InChIInChI=1S/C19H17Cl2NO5S/c1-25-17-7-5-12(18(26-2)19(17)27-3)8-15(10-22)28(23,24)11-13-4-6-14(20)9-16(13)21/h4-9H,11H2,1-3H3
InChIKeyIMIILTIKFJZCHR-UHFFFAOYSA-N
MW442.32 g/mol
LogP4.50
Rot. Bonds7

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

2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 68940910) has the molecular formula C19H17Cl2NO5S and a molecular weight of 442.32 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
PubChem CID68940910
Molecular FormulaC19H17Cl2NO5S
Molecular Weight442.32 g/mol
Exact Mass441.02
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)S(=O)(=O)Cc2ccc(Cl)cc2Cl)c(OC)c1OC
InChIInChI=1S/C19H17Cl2NO5S/c1-25-17-7-5-12(18(26-2)19(17)27-3)8-15(10-22)28(23,24)11-13-4-6-14(20)9-16(13)21/h4-9H,11H2,1-3H3
InChIKeyIMIILTIKFJZCHR-UHFFFAOYSA-N
XLogP4.50
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 54.50
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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Related Compounds

(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 68944828
(E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile
CID 68943109
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2-hydroxyphenyl)prop-2-enenitrile
CID 68946884
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 68949604
(E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(3,4-dimethylphenyl)prop-2-enenitrile
CID 68940920
3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68944420
(E)-3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 25052503
3-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68943895
(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
CID 68948574
(E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68946912
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68949487
2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 68945199

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile (CID 68940910) is 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile is COc1ccc(C=C(C#N)S(=O)(=O)Cc2ccc(Cl)cc2Cl)c(OC)c1OC.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is IMIILTIKFJZCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO5S/c1-25-17-7-5-12(18(26-2)19(17)27-3)8-15(10-22)28(23,24)11-13-4-6-14(20)9-16(13)21/h4-9H,11H2,1-3H3.
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 442.32 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 68940910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).