(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2,6-dimethoxyphenyl)prop-2-enenitrile

C17H13Cl2NO4S — CID 99819273

IUPAC(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2,6-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cccc(OC)c1/C=C(\C#N)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H13Cl2NO4S/c1-23-15-4-3-5-16(24-2)13(15)9-12(10-20)25(21,22)17-8-11(18)6-7-14(17)19/h3-9H,1-2H3/b12-9+
InChIKeyVPUGONQYNRBNCJ-FMIVXFBMSA-N
MW398.27 g/mol
LogP4.35
Rot. Bonds5

About (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2,6-dimethoxyphenyl)prop-2-enenitrile

(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2,6-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 99819273) has the molecular formula C17H13Cl2NO4S and a molecular weight of 398.27 g/mol. Its IUPAC name is (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2,6-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2,6-dimethoxyphenyl)prop-2-enenitrile
PubChem CID99819273
Molecular FormulaC17H13Cl2NO4S
Molecular Weight398.27 g/mol
Exact Mass396.99
IUPAC Name(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2,6-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cccc(OC)c1/C=C(\C#N)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H13Cl2NO4S/c1-23-15-4-3-5-16(24-2)13(15)9-12(10-20)25(21,22)17-8-11(18)6-7-14(17)19/h3-9H,1-2H3/b12-9+
InChIKeyVPUGONQYNRBNCJ-FMIVXFBMSA-N
XLogP4.35
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 54.35
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

(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2714192
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile
CID 76871258
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2-prop-2-enoxyphenyl)prop-2-enenitrile
CID 9446922
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 2414859
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 51427756
(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-(4-chlorophenyl)sulfonyl-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 3290672
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile
CID 39773143
2-(benzenesulfonyl)-3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4178369
(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 733311
(Z)-1-cyano-2-(2,6-dimethoxyphenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 68941943

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2,6-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2,6-dimethoxyphenyl)prop-2-enenitrile (CID 99819273) is (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2,6-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2,6-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2,6-dimethoxyphenyl)prop-2-enenitrile is COc1cccc(OC)c1/C=C(\C#N)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2,6-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is VPUGONQYNRBNCJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H13Cl2NO4S/c1-23-15-4-3-5-16(24-2)13(15)9-12(10-20)25(21,22)17-8-11(18)6-7-14(17)19/h3-9H,1-2H3/b12-9+.
What are the key properties of (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2,6-dimethoxyphenyl)prop-2-enenitrile?
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2,6-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 398.27 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2,6-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 99819273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).