(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide

C18H16BrN3O5S — CID 1070910

IUPAC(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCOc1cc(Br)c(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C18H16BrN3O5S/c1-26-16-8-11(15(19)9-17(16)27-2)7-12(10-20)18(23)22-13-3-5-14(6-4-13)28(21,24)25/h3-9H,1-2H3,(H,22,23)(H2,21,24,25)/b12-7+
InChIKeyMOEUOPMWFGSNFW-KPKJPENVSA-N
MW466.31 g/mol
LogP2.66
Rot. Bonds6

About (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide

(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 1070910) has the molecular formula C18H16BrN3O5S and a molecular weight of 466.31 g/mol. Its IUPAC name is (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
PubChem CID1070910
Molecular FormulaC18H16BrN3O5S
Molecular Weight466.31 g/mol
Exact Mass465.00
IUPAC Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCOc1cc(Br)c(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C18H16BrN3O5S/c1-26-16-8-11(15(19)9-17(16)27-2)7-12(10-20)18(23)22-13-3-5-14(6-4-13)28(21,24)25/h3-9H,1-2H3,(H,22,23)(H2,21,24,25)/b12-7+
InChIKeyMOEUOPMWFGSNFW-KPKJPENVSA-N
XLogP2.66
TPSA131.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1269805
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7909185
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2714293
(E)-2-cyano-3-(4-methoxy-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 24582767
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 7967232
(E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 6253996
2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 2875948
2-[5-bromo-4-[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 1355422
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 6258142
3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3706351
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 7911761
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 2713839

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide (CID 1070910) is (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide is COc1cc(Br)c(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC.
What is the InChIKey of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is MOEUOPMWFGSNFW-KPKJPENVSA-N. The full InChI is InChI=1S/C18H16BrN3O5S/c1-26-16-8-11(15(19)9-17(16)27-2)7-12(10-20)18(23)22-13-3-5-14(6-4-13)28(21,24)25/h3-9H,1-2H3,(H,22,23)(H2,21,24,25)/b12-7+.
What are the key properties of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide?
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 466.31 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 1070910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).