2-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

C21H17N3O7S2 — CID 153235539

IUPAC2-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O
InChIInChI=1S/C21H17N3O7S2/c25-21(13-6-15-4-2-1-3-5-15)22-19-12-9-17(14-20(19)33(29,30)31)24-23-16-7-10-18(11-8-16)32(26,27)28/h1-14H,(H,22,25)(H,26,27,28)(H,29,30,31)/b13-6+,24-23+
InChIKeyWQKIDXKVAQAGLK-JUCFTTQOSA-N
MW487.52 g/mol
LogP4.25
Rot. Bonds7

About 2-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

2-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (PubChem CID 153235539) has the molecular formula C21H17N3O7S2 and a molecular weight of 487.52 g/mol. Its IUPAC name is 2-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
PubChem CID153235539
Molecular FormulaC21H17N3O7S2
Molecular Weight487.52 g/mol
Exact Mass487.05
IUPAC Name2-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O
InChIInChI=1S/C21H17N3O7S2/c25-21(13-6-15-4-2-1-3-5-15)22-19-12-9-17(14-20(19)33(29,30)31)24-23-16-7-10-18(11-8-16)32(26,27)28/h1-14H,(H,22,25)(H,26,27,28)(H,29,30,31)/b13-6+,24-23+
InChIKeyWQKIDXKVAQAGLK-JUCFTTQOSA-N
XLogP4.25
TPSA162.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_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

5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 100952538
2-(3-phenylprop-2-enoylamino)benzoate
CID 6935692
(E)-N-[4,5-dimethyl-2-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-3-phenylprop-2-enamide
CID 14597871
3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 35209489
4-oxo-4-(2-sulfoanilino)but-2-enoic acid
CID 54030607
2-[(2-sulfanylacetyl)amino]-5-[[4-[(2-sulfanylacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid
CID 56940697
N-[2,4-dihydroxy-5-(3-phenylprop-2-enoylamino)phenyl]-3-phenylprop-2-enamide
CID 154425563
2-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]phenyl]methylamino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 143586589
(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-phenylprop-2-enamide
CID 7688966
5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
CID 72738376
5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 23292129
ethane;(E)-N-(2-methylphenyl)-3-phenylprop-2-enamide
CID 91574735

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The IUPAC name of 2-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (CID 153235539) is 2-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is O=C(/C=C/c1ccccc1)Nc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O.
What is the InChIKey of 2-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The InChIKey is WQKIDXKVAQAGLK-JUCFTTQOSA-N. The full InChI is InChI=1S/C21H17N3O7S2/c25-21(13-6-15-4-2-1-3-5-15)22-19-12-9-17(14-20(19)33(29,30)31)24-23-16-7-10-18(11-8-16)32(26,27)28/h1-14H,(H,22,25)(H,26,27,28)(H,29,30,31)/b13-6+,24-23+.
What are the key properties of 2-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
2-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid has a molecular weight of 487.52 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 153235539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).