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

C18H13Cl2NO3S — CID 9446922

IUPAC(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2-prop-2-enoxyphenyl)prop-2-enenitrile
SMILESC=CCOc1ccccc1/C=C(\C#N)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H13Cl2NO3S/c1-2-9-24-17-6-4-3-5-13(17)10-15(12-21)25(22,23)18-11-14(19)7-8-16(18)20/h2-8,10-11H,1,9H2/b15-10+
InChIKeyWNNAXAWDNMUVDQ-XNTDXEJSSA-N
MW394.28 g/mol
LogP4.90
Rot. Bonds6

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

(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2-prop-2-enoxyphenyl)prop-2-enenitrile (PubChem CID 9446922) has the molecular formula C18H13Cl2NO3S and a molecular weight of 394.28 g/mol. Its IUPAC name is (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2-prop-2-enoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2-prop-2-enoxyphenyl)prop-2-enenitrile
PubChem CID9446922
Molecular FormulaC18H13Cl2NO3S
Molecular Weight394.28 g/mol
Exact Mass393.00
IUPAC Name(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2-prop-2-enoxyphenyl)prop-2-enenitrile
SMILESC=CCOc1ccccc1/C=C(\C#N)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H13Cl2NO3S/c1-2-9-24-17-6-4-3-5-13(17)10-15(12-21)25(22,23)18-11-14(19)7-8-16(18)20/h2-8,10-11H,1,9H2/b15-10+
InChIKeyWNNAXAWDNMUVDQ-XNTDXEJSSA-N
XLogP4.90
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2,6-dimethoxyphenyl)prop-2-enenitrile
CID 99819273
(E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile
CID 733344
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile
CID 76871258
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2714192
(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 733311
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile
CID 52771899
4-[(E)-2-cyano-2-(2,5-dichlorophenyl)sulfonylethenyl]benzoic acid
CID 9109903
2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5212336
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 51427756
2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 3448024
(Z)-2-phenyl-3-(2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43352799
(E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2677654

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2-prop-2-enoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2-prop-2-enoxyphenyl)prop-2-enenitrile (CID 9446922) is (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2-prop-2-enoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2-prop-2-enoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2-prop-2-enoxyphenyl)prop-2-enenitrile is C=CCOc1ccccc1/C=C(\C#N)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2-prop-2-enoxyphenyl)prop-2-enenitrile?
The InChIKey is WNNAXAWDNMUVDQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H13Cl2NO3S/c1-2-9-24-17-6-4-3-5-13(17)10-15(12-21)25(22,23)18-11-14(19)7-8-16(18)20/h2-8,10-11H,1,9H2/b15-10+.
What are the key properties of (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2-prop-2-enoxyphenyl)prop-2-enenitrile?
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2-prop-2-enoxyphenyl)prop-2-enenitrile has a molecular weight of 394.28 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2-prop-2-enoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 9446922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).