sodium 3-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonate

C17H13N2NaO6S — CID 20697740

IUPACsodium 3-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonate
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(S(=O)(=O)[O-])c2)ccc1O.[Na+]
InChIInChI=1S/C17H14N2O6S.Na/c1-25-16-8-11(5-6-15(16)20)7-12(10-18)17(21)19-13-3-2-4-14(9-13)26(22,23)24;/h2-9,20H,1H3,(H,19,21)(H,22,23,24);/q;+1/p-1/b12-7+;
InChIKeyWQCHMKFVTUGQKC-RRAJOLSVSA-M
MW396.36 g/mol
LogP-1.15
Rot. Bonds5

About sodium 3-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonate

sodium 3-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonate (PubChem CID 20697740) has the molecular formula C17H13N2NaO6S and a molecular weight of 396.36 g/mol. Its IUPAC name is sodium 3-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonate.

Molecular Properties

Compound Namesodium 3-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonate
PubChem CID20697740
Molecular FormulaC17H13N2NaO6S
Molecular Weight396.36 g/mol
Exact Mass396.04
IUPAC Namesodium 3-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonate
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(S(=O)(=O)[O-])c2)ccc1O.[Na+]
InChIInChI=1S/C17H14N2O6S.Na/c1-25-16-8-11(5-6-15(16)20)7-12(10-18)17(21)19-13-3-2-4-14(9-13)26(22,23)24;/h2-9,20H,1H3,(H,19,21)(H,22,23,24);/q;+1/p-1/b12-7+;
InChIKeyWQCHMKFVTUGQKC-RRAJOLSVSA-M
XLogP-1.15
TPSA139.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonic acid
CID 58699589
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 696275
2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 839869
N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 962728
2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 3367805
2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 1266063
N-(2-bromophenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 3361468
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 6283081
(E)-2-cyano-3-(4-methoxy-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 24582767
[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126070332
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 19183535
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94848833

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonate?
The IUPAC name of sodium 3-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonate (CID 20697740) is sodium 3-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonate.
What is the SMILES notation for sodium 3-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonate?
The canonical SMILES for sodium 3-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonate is COc1cc(/C=C(\C#N)C(=O)Nc2cccc(S(=O)(=O)[O-])c2)ccc1O.[Na+].
What is the InChIKey of sodium 3-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonate?
The InChIKey is WQCHMKFVTUGQKC-RRAJOLSVSA-M. The full InChI is InChI=1S/C17H14N2O6S.Na/c1-25-16-8-11(5-6-15(16)20)7-12(10-18)17(21)19-13-3-2-4-14(9-13)26(22,23)24;/h2-9,20H,1H3,(H,19,21)(H,22,23,24);/q;+1/p-1/b12-7+;.
What are the key properties of sodium 3-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonate?
sodium 3-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonate has a molecular weight of 396.36 g/mol, XLogP of -1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonate is sourced from PubChem (CID 20697740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).