4-[[3-[(2-sulfanylacetyl)amino]naphthalen-2-yl]diazenyl]benzenesulfonic acid

C18H15N3O4S2 — CID 100960674

IUPAC4-[[3-[(2-sulfanylacetyl)amino]naphthalen-2-yl]diazenyl]benzenesulfonic acid
SMILESO=C(CS)Nc1cc2ccccc2cc1/N=N/c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H15N3O4S2/c22-18(11-26)19-16-9-12-3-1-2-4-13(12)10-17(16)21-20-14-5-7-15(8-6-14)27(23,24)25/h1-10,26H,11H2,(H,19,22)(H,23,24,25)/b21-20+
InChIKeyUVLJBQQENLFVIO-QZQOTICOSA-N
MW401.47 g/mol
LogP4.37
Rot. Bonds5

About 4-[[3-[(2-sulfanylacetyl)amino]naphthalen-2-yl]diazenyl]benzenesulfonic acid

4-[[3-[(2-sulfanylacetyl)amino]naphthalen-2-yl]diazenyl]benzenesulfonic acid (PubChem CID 100960674) has the molecular formula C18H15N3O4S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[[3-[(2-sulfanylacetyl)amino]naphthalen-2-yl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[3-[(2-sulfanylacetyl)amino]naphthalen-2-yl]diazenyl]benzenesulfonic acid
PubChem CID100960674
Molecular FormulaC18H15N3O4S2
Molecular Weight401.47 g/mol
Exact Mass401.05
IUPAC Name4-[[3-[(2-sulfanylacetyl)amino]naphthalen-2-yl]diazenyl]benzenesulfonic acid
SMILESO=C(CS)Nc1cc2ccccc2cc1/N=N/c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H15N3O4S2/c22-18(11-26)19-16-9-12-3-1-2-4-13(12)10-17(16)21-20-14-5-7-15(8-6-14)27(23,24)25/h1-10,26H,11H2,(H,19,22)(H,23,24,25)/b21-20+
InChIKeyUVLJBQQENLFVIO-QZQOTICOSA-N
XLogP4.37
TPSA108.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2-sulfanylacetyl)amino]naphthalen-2-yl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[[3-[(2-sulfanylacetyl)amino]naphthalen-2-yl]diazenyl]benzenesulfonic acid (CID 100960674) is 4-[[3-[(2-sulfanylacetyl)amino]naphthalen-2-yl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[3-[(2-sulfanylacetyl)amino]naphthalen-2-yl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[[3-[(2-sulfanylacetyl)amino]naphthalen-2-yl]diazenyl]benzenesulfonic acid is O=C(CS)Nc1cc2ccccc2cc1/N=N/c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[[3-[(2-sulfanylacetyl)amino]naphthalen-2-yl]diazenyl]benzenesulfonic acid?
The InChIKey is UVLJBQQENLFVIO-QZQOTICOSA-N. The full InChI is InChI=1S/C18H15N3O4S2/c22-18(11-26)19-16-9-12-3-1-2-4-13(12)10-17(16)21-20-14-5-7-15(8-6-14)27(23,24)25/h1-10,26H,11H2,(H,19,22)(H,23,24,25)/b21-20+.
What are the key properties of 4-[[3-[(2-sulfanylacetyl)amino]naphthalen-2-yl]diazenyl]benzenesulfonic acid?
4-[[3-[(2-sulfanylacetyl)amino]naphthalen-2-yl]diazenyl]benzenesulfonic acid has a molecular weight of 401.47 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2-sulfanylacetyl)amino]naphthalen-2-yl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 100960674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).