3-[[2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonic acid

C17H14N2O6S — CID 58699589

IUPAC3-[[2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonic acid
SMILESCOc1cc(C=C(C#N)C(=O)Nc2cccc(S(=O)(=O)O)c2)ccc1O
InChIInChI=1S/C17H14N2O6S/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)
InChIKeyAKIYXFRPLBAOPW-UHFFFAOYSA-N
MW374.37 g/mol
LogP2.19
Rot. Bonds5

About 3-[[2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonic acid

3-[[2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 58699589) has the molecular formula C17H14N2O6S and a molecular weight of 374.37 g/mol. Its IUPAC name is 3-[[2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonic acid
PubChem CID58699589
Molecular FormulaC17H14N2O6S
Molecular Weight374.37 g/mol
Exact Mass374.06
IUPAC Name3-[[2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonic acid
SMILESCOc1cc(C=C(C#N)C(=O)Nc2cccc(S(=O)(=O)O)c2)ccc1O
InChIInChI=1S/C17H14N2O6S/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)
InChIKeyAKIYXFRPLBAOPW-UHFFFAOYSA-N
XLogP2.19
TPSA136.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 52.19
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 3-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonate
CID 20697740
(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
3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819511
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 75460407
3-[[(Z)-2-cyano-3-[(2-methoxy-2-oxoethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819729
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 19183535
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 6283081

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonic acid (CID 58699589) is 3-[[2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonic acid is COc1cc(C=C(C#N)C(=O)Nc2cccc(S(=O)(=O)O)c2)ccc1O.
What is the InChIKey of 3-[[2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is AKIYXFRPLBAOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6S/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).
What are the key properties of 3-[[2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonic acid?
3-[[2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 374.37 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 58699589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).