5-[(2-cyanoacetyl)amino]-2-[2-(4-sulfophenyl)ethenyl]benzenesulfonic acid

C17H14N2O7S2 — CID 168523064

IUPAC5-[(2-cyanoacetyl)amino]-2-[2-(4-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESN#CCC(=O)Nc1ccc(C=Cc2ccc(S(=O)(=O)O)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C17H14N2O7S2/c18-10-9-17(20)19-14-6-5-13(16(11-14)28(24,25)26)4-1-12-2-7-15(8-3-12)27(21,22)23/h1-8,11H,9H2,(H,19,20)(H,21,22,23)(H,24,25,26)
InChIKeyNIEXCTFQDAGYSL-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.20
Rot. Bonds6

About 5-[(2-cyanoacetyl)amino]-2-[2-(4-sulfophenyl)ethenyl]benzenesulfonic acid

5-[(2-cyanoacetyl)amino]-2-[2-(4-sulfophenyl)ethenyl]benzenesulfonic acid (PubChem CID 168523064) has the molecular formula C17H14N2O7S2 and a molecular weight of 422.44 g/mol. Its IUPAC name is 5-[(2-cyanoacetyl)amino]-2-[2-(4-sulfophenyl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[(2-cyanoacetyl)amino]-2-[2-(4-sulfophenyl)ethenyl]benzenesulfonic acid
PubChem CID168523064
Molecular FormulaC17H14N2O7S2
Molecular Weight422.44 g/mol
Exact Mass422.02
IUPAC Name5-[(2-cyanoacetyl)amino]-2-[2-(4-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESN#CCC(=O)Nc1ccc(C=Cc2ccc(S(=O)(=O)O)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C17H14N2O7S2/c18-10-9-17(20)19-14-6-5-13(16(11-14)28(24,25)26)4-1-12-2-7-15(8-3-12)27(21,22)23/h1-8,11H,9H2,(H,19,20)(H,21,22,23)(H,24,25,26)
InChIKeyNIEXCTFQDAGYSL-UHFFFAOYSA-N
XLogP2.20
TPSA161.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 89315900
4-[(2-cyanoacetyl)amino]-2-nitrobenzenesulfonic acid
CID 168524152
potassium;3-[(2-cyanoacetyl)amino]benzenesulfonic acid;hydride
CID 173377668
sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71486826
5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 118923030
4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid
CID 168524082
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
5-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-[(E)-2-[4-[[4-[2-(2-hydroxyethylamino)-2-oxoethyl]sulfonylbenzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 22628989
5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid
CID 169358858
5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid
CID 19734786
2-cyano-N-(3,4-dimethylphenyl)acetamide
CID 2345033
4-(4-cyanobut-1-enyl)benzenesulfonic acid
CID 173263320

Frequently Asked Questions

What is the IUPAC name of 5-[(2-cyanoacetyl)amino]-2-[2-(4-sulfophenyl)ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[(2-cyanoacetyl)amino]-2-[2-(4-sulfophenyl)ethenyl]benzenesulfonic acid (CID 168523064) is 5-[(2-cyanoacetyl)amino]-2-[2-(4-sulfophenyl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[(2-cyanoacetyl)amino]-2-[2-(4-sulfophenyl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[(2-cyanoacetyl)amino]-2-[2-(4-sulfophenyl)ethenyl]benzenesulfonic acid is N#CCC(=O)Nc1ccc(C=Cc2ccc(S(=O)(=O)O)cc2)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-[(2-cyanoacetyl)amino]-2-[2-(4-sulfophenyl)ethenyl]benzenesulfonic acid?
The InChIKey is NIEXCTFQDAGYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O7S2/c18-10-9-17(20)19-14-6-5-13(16(11-14)28(24,25)26)4-1-12-2-7-15(8-3-12)27(21,22)23/h1-8,11H,9H2,(H,19,20)(H,21,22,23)(H,24,25,26).
What are the key properties of 5-[(2-cyanoacetyl)amino]-2-[2-(4-sulfophenyl)ethenyl]benzenesulfonic acid?
5-[(2-cyanoacetyl)amino]-2-[2-(4-sulfophenyl)ethenyl]benzenesulfonic acid has a molecular weight of 422.44 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-cyanoacetyl)amino]-2-[2-(4-sulfophenyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 168523064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).