2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid

C20H19NO6S2 — CID 992589

IUPAC2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIInChI=1S/C20H19NO6S2/c1-2-27-13-7-9-14(10-8-13)29(25,26)21-17-11-18(28-12-19(22)23)20(24)16-6-4-3-5-15(16)17/h3-11,21,24H,2,12H2,1H3,(H,22,23)
InChIKeySGGQBTHMXMJMPS-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.92
Rot. Bonds8

About 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid

2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid (PubChem CID 992589) has the molecular formula C20H19NO6S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
PubChem CID992589
Molecular FormulaC20H19NO6S2
Molecular Weight433.51 g/mol
Exact Mass433.07
IUPAC Name2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIInChI=1S/C20H19NO6S2/c1-2-27-13-7-9-14(10-8-13)29(25,26)21-17-11-18(28-12-19(22)23)20(24)16-6-4-3-5-15(16)17/h3-11,21,24H,2,12H2,1H3,(H,22,23)
InChIKeySGGQBTHMXMJMPS-UHFFFAOYSA-N
XLogP3.92
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.92
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-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid (CID 992589) is 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid is CCOc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1.
What is the InChIKey of 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The InChIKey is SGGQBTHMXMJMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6S2/c1-2-27-13-7-9-14(10-8-13)29(25,26)21-17-11-18(28-12-19(22)23)20(24)16-6-4-3-5-15(16)17/h3-11,21,24H,2,12H2,1H3,(H,22,23).
What are the key properties of 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid has a molecular weight of 433.51 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 992589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).