(E)-2-(2,5-dibromophenyl)sulfonyl-3-(4-ethoxyphenyl)prop-2-enenitrile

C17H13Br2NO3S — CID 35770965

IUPAC(E)-2-(2,5-dibromophenyl)sulfonyl-3-(4-ethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccc(/C=C(\C#N)S(=O)(=O)c2cc(Br)ccc2Br)cc1
InChIInChI=1S/C17H13Br2NO3S/c1-2-23-14-6-3-12(4-7-14)9-15(11-20)24(21,22)17-10-13(18)5-8-16(17)19/h3-10H,2H2,1H3/b15-9+
InChIKeyUTGQVNIGNJSVAZ-OQLLNIDSSA-N
MW471.17 g/mol
LogP4.95
Rot. Bonds5

About (E)-2-(2,5-dibromophenyl)sulfonyl-3-(4-ethoxyphenyl)prop-2-enenitrile

(E)-2-(2,5-dibromophenyl)sulfonyl-3-(4-ethoxyphenyl)prop-2-enenitrile (PubChem CID 35770965) has the molecular formula C17H13Br2NO3S and a molecular weight of 471.17 g/mol. Its IUPAC name is (E)-2-(2,5-dibromophenyl)sulfonyl-3-(4-ethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2,5-dibromophenyl)sulfonyl-3-(4-ethoxyphenyl)prop-2-enenitrile
PubChem CID35770965
Molecular FormulaC17H13Br2NO3S
Molecular Weight471.17 g/mol
Exact Mass468.90
IUPAC Name(E)-2-(2,5-dibromophenyl)sulfonyl-3-(4-ethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccc(/C=C(\C#N)S(=O)(=O)c2cc(Br)ccc2Br)cc1
InChIInChI=1S/C17H13Br2NO3S/c1-2-23-14-6-3-12(4-7-14)9-15(11-20)24(21,22)17-10-13(18)5-8-16(17)19/h3-10H,2H2,1H3/b15-9+
InChIKeyUTGQVNIGNJSVAZ-OQLLNIDSSA-N
XLogP4.95
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.17
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dibromophenyl)sulfonyl-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 3606233
(Z)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(2,5-dibromophenyl)sulfonylprop-2-enenitrile
CID 2416762
(E)-2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile
CID 2436687
(Z)-2-(4-bromophenyl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6240625
2-(2,5-dibromophenyl)sulfonyl-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 3287321
2-(benzenesulfonyl)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5070643
2-(2,5-dibromophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 5214655
(E)-2-(4-fluorophenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enenitrile
CID 2677666
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
[2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884498
[2-(4-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884482
2-(4-bromophenyl)-1-cyano-N-(4-methoxyphenyl)ethenesulfonamide
CID 68944818

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,5-dibromophenyl)sulfonyl-3-(4-ethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(2,5-dibromophenyl)sulfonyl-3-(4-ethoxyphenyl)prop-2-enenitrile (CID 35770965) is (E)-2-(2,5-dibromophenyl)sulfonyl-3-(4-ethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2,5-dibromophenyl)sulfonyl-3-(4-ethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(2,5-dibromophenyl)sulfonyl-3-(4-ethoxyphenyl)prop-2-enenitrile is CCOc1ccc(/C=C(\C#N)S(=O)(=O)c2cc(Br)ccc2Br)cc1.
What is the InChIKey of (E)-2-(2,5-dibromophenyl)sulfonyl-3-(4-ethoxyphenyl)prop-2-enenitrile?
The InChIKey is UTGQVNIGNJSVAZ-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H13Br2NO3S/c1-2-23-14-6-3-12(4-7-14)9-15(11-20)24(21,22)17-10-13(18)5-8-16(17)19/h3-10H,2H2,1H3/b15-9+.
What are the key properties of (E)-2-(2,5-dibromophenyl)sulfonyl-3-(4-ethoxyphenyl)prop-2-enenitrile?
(E)-2-(2,5-dibromophenyl)sulfonyl-3-(4-ethoxyphenyl)prop-2-enenitrile has a molecular weight of 471.17 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,5-dibromophenyl)sulfonyl-3-(4-ethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 35770965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).