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

C24H19NO6S2 — CID 86765310

IUPAC2-[1-hydroxy-4-[(4-phenoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2c1O
InChIInChI=1S/C24H19NO6S2/c26-23(27)15-32-22-14-21(19-8-4-5-9-20(19)24(22)28)25-33(29,30)18-12-10-17(11-13-18)31-16-6-2-1-3-7-16/h1-14,25,28H,15H2,(H,26,27)
InChIKeyCTGZINWTGVOSRK-UHFFFAOYSA-N
MW481.55 g/mol
LogP5.32
Rot. Bonds8

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

2-[1-hydroxy-4-[(4-phenoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid (PubChem CID 86765310) has the molecular formula C24H19NO6S2 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-[1-hydroxy-4-[(4-phenoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-hydroxy-4-[(4-phenoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
PubChem CID86765310
Molecular FormulaC24H19NO6S2
Molecular Weight481.55 g/mol
Exact Mass481.07
IUPAC Name2-[1-hydroxy-4-[(4-phenoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2c1O
InChIInChI=1S/C24H19NO6S2/c26-23(27)15-32-22-14-21(19-8-4-5-9-20(19)24(22)28)25-33(29,30)18-12-10-17(11-13-18)31-16-6-2-1-3-7-16/h1-14,25,28H,15H2,(H,26,27)
InChIKeyCTGZINWTGVOSRK-UHFFFAOYSA-N
XLogP5.32
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(4-phenoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-hydroxy-4-[(4-phenoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid (CID 86765310) is 2-[1-hydroxy-4-[(4-phenoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-hydroxy-4-[(4-phenoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-hydroxy-4-[(4-phenoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid is O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2c1O.
What is the InChIKey of 2-[1-hydroxy-4-[(4-phenoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The InChIKey is CTGZINWTGVOSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO6S2/c26-23(27)15-32-22-14-21(19-8-4-5-9-20(19)24(22)28)25-33(29,30)18-12-10-17(11-13-18)31-16-6-2-1-3-7-16/h1-14,25,28H,15H2,(H,26,27).
What are the key properties of 2-[1-hydroxy-4-[(4-phenoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
2-[1-hydroxy-4-[(4-phenoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid has a molecular weight of 481.55 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-4-[(4-phenoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 86765310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).