6-amino-5-(3-oxobutanoyl)naphthalene-1-sulfonic acid

C14H13NO5S — CID 140767854

IUPAC6-amino-5-(3-oxobutanoyl)naphthalene-1-sulfonic acid
SMILESCC(=O)CC(=O)c1c(N)ccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C14H13NO5S/c1-8(16)7-12(17)14-10-3-2-4-13(21(18,19)20)9(10)5-6-11(14)15/h2-6H,7,15H2,1H3,(H,18,19,20)
InChIKeyAZWDNCPJUHWBHO-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.83
Rot. Bonds4

About 6-amino-5-(3-oxobutanoyl)naphthalene-1-sulfonic acid

6-amino-5-(3-oxobutanoyl)naphthalene-1-sulfonic acid (PubChem CID 140767854) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is 6-amino-5-(3-oxobutanoyl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name6-amino-5-(3-oxobutanoyl)naphthalene-1-sulfonic acid
PubChem CID140767854
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name6-amino-5-(3-oxobutanoyl)naphthalene-1-sulfonic acid
SMILESCC(=O)CC(=O)c1c(N)ccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C14H13NO5S/c1-8(16)7-12(17)14-10-3-2-4-13(21(18,19)20)9(10)5-6-11(14)15/h2-6H,7,15H2,1H3,(H,18,19,20)
InChIKeyAZWDNCPJUHWBHO-UHFFFAOYSA-N
XLogP1.83
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-amino-5-(3-oxobutanoyl)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

2-aminobenzenesulfonic acid;3-oxobutanoic acid
CID 88789184
naphthalene-1,5-disulfonic acid;silver
CID 88762000
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
naphthalene-1-sulfonic acid;propan-2-one
CID 159625116
4-aminonaphthalene-1-sulfonic acid
CID 6790
2-methylaniline;naphthalene-1-sulfonic acid
CID 87775732
2-amino-4-(3-oxobutanoyl)benzenesulfonic acid
CID 22062468
methanamine;naphthalene-1-sulfonic acid
CID 174421353
sodium 4-aminonaphthalene-1,5-disulfonic acid
CID 126465863
acetic acid;ethane-1,2-diamine;naphthalene-1-sulfonic acid
CID 174507943
CID 172685149
CID 172685149
bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid
CID 87267180

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(3-oxobutanoyl)naphthalene-1-sulfonic acid?
The IUPAC name of 6-amino-5-(3-oxobutanoyl)naphthalene-1-sulfonic acid (CID 140767854) is 6-amino-5-(3-oxobutanoyl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 6-amino-5-(3-oxobutanoyl)naphthalene-1-sulfonic acid?
The canonical SMILES for 6-amino-5-(3-oxobutanoyl)naphthalene-1-sulfonic acid is CC(=O)CC(=O)c1c(N)ccc2c(S(=O)(=O)O)cccc12.
What is the InChIKey of 6-amino-5-(3-oxobutanoyl)naphthalene-1-sulfonic acid?
The InChIKey is AZWDNCPJUHWBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-8(16)7-12(17)14-10-3-2-4-13(21(18,19)20)9(10)5-6-11(14)15/h2-6H,7,15H2,1H3,(H,18,19,20).
What are the key properties of 6-amino-5-(3-oxobutanoyl)naphthalene-1-sulfonic acid?
6-amino-5-(3-oxobutanoyl)naphthalene-1-sulfonic acid has a molecular weight of 307.33 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(3-oxobutanoyl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 140767854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).