2-[1-hydroxy-4-[(3-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid

C24H19NO5S2 — CID 71549001

IUPAC2-[1-hydroxy-4-[(3-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c2ccccc2c1O
InChIInChI=1S/C24H19NO5S2/c26-23(27)15-31-22-14-21(19-11-4-5-12-20(19)24(22)28)25-32(29,30)18-10-6-9-17(13-18)16-7-2-1-3-8-16/h1-14,25,28H,15H2,(H,26,27)
InChIKeyLBXNABMPJYFQLL-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.19
Rot. Bonds7

About 2-[1-hydroxy-4-[(3-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid

2-[1-hydroxy-4-[(3-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid (PubChem CID 71549001) has the molecular formula C24H19NO5S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[1-hydroxy-4-[(3-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-hydroxy-4-[(3-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
PubChem CID71549001
Molecular FormulaC24H19NO5S2
Molecular Weight465.55 g/mol
Exact Mass465.07
IUPAC Name2-[1-hydroxy-4-[(3-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c2ccccc2c1O
InChIInChI=1S/C24H19NO5S2/c26-23(27)15-31-22-14-21(19-11-4-5-12-20(19)24(22)28)25-32(29,30)18-10-6-9-17(13-18)16-7-2-1-3-8-16/h1-14,25,28H,15H2,(H,26,27)
InChIKeyLBXNABMPJYFQLL-UHFFFAOYSA-N
XLogP5.19
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-4-[(3-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-hydroxy-4-[(3-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid (CID 71549001) is 2-[1-hydroxy-4-[(3-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-hydroxy-4-[(3-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-hydroxy-4-[(3-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid is O=C(O)CSc1cc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c2ccccc2c1O.
What is the InChIKey of 2-[1-hydroxy-4-[(3-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The InChIKey is LBXNABMPJYFQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO5S2/c26-23(27)15-31-22-14-21(19-11-4-5-12-20(19)24(22)28)25-32(29,30)18-10-6-9-17(13-18)16-7-2-1-3-8-16/h1-14,25,28H,15H2,(H,26,27).
What are the key properties of 2-[1-hydroxy-4-[(3-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
2-[1-hydroxy-4-[(3-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid has a molecular weight of 465.55 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-4-[(3-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 71549001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).