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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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).