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

C22H17NO5S2 — CID 1184140

IUPAC2-[1-hydroxy-4-(naphthalen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1O
InChIInChI=1S/C22H17NO5S2/c24-21(25)13-29-20-12-19(17-7-3-4-8-18(17)22(20)26)23-30(27,28)16-10-9-14-5-1-2-6-15(14)11-16/h1-12,23,26H,13H2,(H,24,25)
InChIKeyNIDRZGBFOJIVAJ-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.68
Rot. Bonds6

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

2-[1-hydroxy-4-(naphthalen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylacetic acid (PubChem CID 1184140) has the molecular formula C22H17NO5S2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[1-hydroxy-4-(naphthalen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-hydroxy-4-(naphthalen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylacetic acid
PubChem CID1184140
Molecular FormulaC22H17NO5S2
Molecular Weight439.51 g/mol
Exact Mass439.05
IUPAC Name2-[1-hydroxy-4-(naphthalen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1O
InChIInChI=1S/C22H17NO5S2/c24-21(25)13-29-20-12-19(17-7-3-4-8-18(17)22(20)26)23-30(27,28)16-10-9-14-5-1-2-6-15(14)11-16/h1-12,23,26H,13H2,(H,24,25)
InChIKeyNIDRZGBFOJIVAJ-UHFFFAOYSA-N
XLogP4.68
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.68
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-(naphthalen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-hydroxy-4-(naphthalen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylacetic acid (CID 1184140) is 2-[1-hydroxy-4-(naphthalen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-hydroxy-4-(naphthalen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-hydroxy-4-(naphthalen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylacetic acid is O=C(O)CSc1cc(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1O.
What is the InChIKey of 2-[1-hydroxy-4-(naphthalen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylacetic acid?
The InChIKey is NIDRZGBFOJIVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5S2/c24-21(25)13-29-20-12-19(17-7-3-4-8-18(17)22(20)26)23-30(27,28)16-10-9-14-5-1-2-6-15(14)11-16/h1-12,23,26H,13H2,(H,24,25).
What are the key properties of 2-[1-hydroxy-4-(naphthalen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylacetic acid?
2-[1-hydroxy-4-(naphthalen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylacetic acid has a molecular weight of 439.51 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-4-(naphthalen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 1184140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).