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

C19H17NO6S2 — CID 2058961

IUPAC2-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
SMILESCOc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIInChI=1S/C19H17NO6S2/c1-26-12-6-8-13(9-7-12)28(24,25)20-16-10-17(27-11-18(21)22)19(23)15-5-3-2-4-14(15)16/h2-10,20,23H,11H2,1H3,(H,21,22)
InChIKeyWWPDFQGBFIREKS-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.53
Rot. Bonds7

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

2-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid (PubChem CID 2058961) has the molecular formula C19H17NO6S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
PubChem CID2058961
Molecular FormulaC19H17NO6S2
Molecular Weight419.48 g/mol
Exact Mass419.05
IUPAC Name2-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
SMILESCOc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIInChI=1S/C19H17NO6S2/c1-26-12-6-8-13(9-7-12)28(24,25)20-16-10-17(27-11-18(21)22)19(23)15-5-3-2-4-14(15)16/h2-10,20,23H,11H2,1H3,(H,21,22)
InChIKeyWWPDFQGBFIREKS-UHFFFAOYSA-N
XLogP3.53
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.53
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-methoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid (CID 2058961) is 2-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid is COc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1.
What is the InChIKey of 2-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The InChIKey is WWPDFQGBFIREKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6S2/c1-26-12-6-8-13(9-7-12)28(24,25)20-16-10-17(27-11-18(21)22)19(23)15-5-3-2-4-14(15)16/h2-10,20,23H,11H2,1H3,(H,21,22).
What are the key properties of 2-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
2-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid has a molecular weight of 419.48 g/mol, XLogP of 3.53, 7 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-methoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 2058961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).