4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzenesulfonamide

C14H13NO4S — CID 5472597

IUPAC4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C14H13NO4S/c15-20(18,19)12-6-3-10(4-7-12)1-2-11-5-8-13(16)14(17)9-11/h1-9,16-17H,(H2,15,18,19)/b2-1+
InChIKeyYINNBTDWOUMDGY-OWOJBTEDSA-N
MW291.33 g/mol
LogP1.92
Rot. Bonds3

About 4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzenesulfonamide

4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzenesulfonamide (PubChem CID 5472597) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzenesulfonamide
PubChem CID5472597
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C14H13NO4S/c15-20(18,19)12-6-3-10(4-7-12)1-2-11-5-8-13(16)14(17)9-11/h1-9,16-17H,(H2,15,18,19)/b2-1+
InChIKeyYINNBTDWOUMDGY-OWOJBTEDSA-N
XLogP1.92
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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CID 4410831
Dimeric Tyrphostin 22
CID 5329270
2,3-Dihydroxynaphthalene-6-sulfonic acid
CID 66702
3-(3,4-Dihydroxyphenyl)-2-(phenylsulfonyl)acrylonitrile
CID 978069
4-[2-(3-Hydroxyphenyl)ethynyl]benzenesulfonamide
CID 56670316
4-[(E)-2-(3-phenylpropylsulfonyl)ethenyl]benzene-1,2-diol
CID 86765177
4-[(E)-2-benzylsulfinylethenyl]benzene-1,2-diol
CID 90675395
4-[2-(4-Hydroxy-phenyl)-vinyl]-benzenesulfonamide
CID 5472594
4-[(E)-2-benzylsulfonylethenyl]benzene-1,2-diol
CID 90675391
4-[(E)-2-(2-phenylethylsulfonyl)ethenyl]benzene-1,2-diol
CID 90675392
4-[(E)-2-(4-phenylbutylsulfonyl)ethenyl]benzene-1,2-diol
CID 90675393
4-[(E)-2-(cyclohexylmethylsulfonyl)ethenyl]benzene-1,2-diol
CID 155567269

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzenesulfonamide?
The IUPAC name of 4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzenesulfonamide (CID 5472597) is 4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzenesulfonamide.
What is the SMILES notation for 4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzenesulfonamide?
The canonical SMILES for 4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzenesulfonamide is NS(=O)(=O)c1ccc(/C=C/c2ccc(O)c(O)c2)cc1.
What is the InChIKey of 4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzenesulfonamide?
The InChIKey is YINNBTDWOUMDGY-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H13NO4S/c15-20(18,19)12-6-3-10(4-7-12)1-2-11-5-8-13(16)14(17)9-11/h1-9,16-17H,(H2,15,18,19)/b2-1+.
What are the key properties of 4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzenesulfonamide?
4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzenesulfonamide has a molecular weight of 291.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzenesulfonamide is sourced from PubChem (CID 5472597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).