8-[(2-cyanoacetyl)amino]naphthalene-1-sulfonic acid

C13H10N2O4S — CID 168524341

IUPAC8-[(2-cyanoacetyl)amino]naphthalene-1-sulfonic acid
SMILESN#CCC(=O)Nc1cccc2cccc(S(=O)(=O)O)c12
InChIInChI=1S/C13H10N2O4S/c14-8-7-12(16)15-10-5-1-3-9-4-2-6-11(13(9)10)20(17,18)19/h1-6H,7H2,(H,15,16)(H,17,18,19)
InChIKeyDPWHQCCXCWGHPI-UHFFFAOYSA-N
MW290.30 g/mol
LogP1.94
Rot. Bonds3

About 8-[(2-cyanoacetyl)amino]naphthalene-1-sulfonic acid

8-[(2-cyanoacetyl)amino]naphthalene-1-sulfonic acid (PubChem CID 168524341) has the molecular formula C13H10N2O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is 8-[(2-cyanoacetyl)amino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-[(2-cyanoacetyl)amino]naphthalene-1-sulfonic acid
PubChem CID168524341
Molecular FormulaC13H10N2O4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Name8-[(2-cyanoacetyl)amino]naphthalene-1-sulfonic acid
SMILESN#CCC(=O)Nc1cccc2cccc(S(=O)(=O)O)c12
InChIInChI=1S/C13H10N2O4S/c14-8-7-12(16)15-10-5-1-3-9-4-2-6-11(13(9)10)20(17,18)19/h1-6H,7H2,(H,15,16)(H,17,18,19)
InChIKeyDPWHQCCXCWGHPI-UHFFFAOYSA-N
XLogP1.94
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[(2-cyanoacetyl)amino]naphthalene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid
CID 59749914
3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methylbenzenesulfonic acid
CID 168523008
N-[2-(tert-butylsulfamoyl)phenyl]-2-cyanoacetamide
CID 168521035
8-(benzylamino)naphthalene-1-sulfonic acid
CID 58031866
2-cyano-N-dibenzofuran-1-ylacetamide
CID 168520368
8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid
CID 118717106
2-cyano-N-(1H-indazol-7-yl)acetamide
CID 110470078
3-chloro-N-[2-[(2-cyanoacetyl)amino]phenyl]benzamide
CID 108922875
8-[[4-[4-[(4-aminobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid
CID 129275749
magnesium 8-anilinonaphthalene-1-sulfonic acid
CID 23615490
N-(2H-benzotriazol-4-yl)-2-cyanoacetamide
CID 110470082
N-acridin-4-yl-2-cyanoacetamide
CID 168524343

Frequently Asked Questions

What is the IUPAC name of 8-[(2-cyanoacetyl)amino]naphthalene-1-sulfonic acid?
The IUPAC name of 8-[(2-cyanoacetyl)amino]naphthalene-1-sulfonic acid (CID 168524341) is 8-[(2-cyanoacetyl)amino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 8-[(2-cyanoacetyl)amino]naphthalene-1-sulfonic acid?
The canonical SMILES for 8-[(2-cyanoacetyl)amino]naphthalene-1-sulfonic acid is N#CCC(=O)Nc1cccc2cccc(S(=O)(=O)O)c12.
What is the InChIKey of 8-[(2-cyanoacetyl)amino]naphthalene-1-sulfonic acid?
The InChIKey is DPWHQCCXCWGHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S/c14-8-7-12(16)15-10-5-1-3-9-4-2-6-11(13(9)10)20(17,18)19/h1-6H,7H2,(H,15,16)(H,17,18,19).
What are the key properties of 8-[(2-cyanoacetyl)amino]naphthalene-1-sulfonic acid?
8-[(2-cyanoacetyl)amino]naphthalene-1-sulfonic acid has a molecular weight of 290.30 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-cyanoacetyl)amino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 168524341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).