6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid

C14H16N2O5S — CID 154302550

IUPAC6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid
SMILESCC(=O)NCCNc1ccc2cc(S(=O)(=O)O)cc(O)c2c1
InChIInChI=1S/C14H16N2O5S/c1-9(17)15-4-5-16-11-3-2-10-6-12(22(19,20)21)8-14(18)13(10)7-11/h2-3,6-8,16,18H,4-5H2,1H3,(H,15,17)(H,19,20,21)
InChIKeyPVRDNOIARJOLQG-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.34
Rot. Bonds5

About 6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid

6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 154302550) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is 6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID154302550
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid
SMILESCC(=O)NCCNc1ccc2cc(S(=O)(=O)O)cc(O)c2c1
InChIInChI=1S/C14H16N2O5S/c1-9(17)15-4-5-16-11-3-2-10-6-12(22(19,20)21)8-14(18)13(10)7-11/h2-3,6-8,16,18H,4-5H2,1H3,(H,15,17)(H,19,20,21)
InChIKeyPVRDNOIARJOLQG-UHFFFAOYSA-N
XLogP1.34
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-6-[2-(2-hydroxyethylamino)ethylamino]naphthalene-2-sulfonic acid
CID 15450988
6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 88729795
4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid
CID 88759239
4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid
CID 88791911
2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid
CID 23367264
7-(8-aminooctylamino)-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol
CID 23385799
1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid
CID 141037759
4-methyl-6-(methylamino)naphthalene-2-sulfonic acid
CID 54239227
6-[[3-(2-chloroethylsulfonyl)benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 18431383
6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 57134662
6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid
CID 174450871
7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid
CID 155589449

Frequently Asked Questions

What is the IUPAC name of 6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid (CID 154302550) is 6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid is CC(=O)NCCNc1ccc2cc(S(=O)(=O)O)cc(O)c2c1.
What is the InChIKey of 6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is PVRDNOIARJOLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-9(17)15-4-5-16-11-3-2-10-6-12(22(19,20)21)8-14(18)13(10)7-11/h2-3,6-8,16,18H,4-5H2,1H3,(H,15,17)(H,19,20,21).
What are the key properties of 6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid?
6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 324.36 g/mol, XLogP of 1.34, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 154302550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).