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

C20H19NO5S2 — CID 992588

IUPAC2-[4-[(4-ethylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
SMILESCCc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIInChI=1S/C20H19NO5S2/c1-2-13-7-9-14(10-8-13)28(25,26)21-17-11-18(27-12-19(22)23)20(24)16-6-4-3-5-15(16)17/h3-11,21,24H,2,12H2,1H3,(H,22,23)
InChIKeyYNKXUMMWJICJAZ-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.09
Rot. Bonds7

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

2-[4-[(4-ethylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid (PubChem CID 992588) has the molecular formula C20H19NO5S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[4-[(4-ethylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[(4-ethylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
PubChem CID992588
Molecular FormulaC20H19NO5S2
Molecular Weight417.51 g/mol
Exact Mass417.07
IUPAC Name2-[4-[(4-ethylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
SMILESCCc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIInChI=1S/C20H19NO5S2/c1-2-13-7-9-14(10-8-13)28(25,26)21-17-11-18(27-12-19(22)23)20(24)16-6-4-3-5-15(16)17/h3-11,21,24H,2,12H2,1H3,(H,22,23)
InChIKeyYNKXUMMWJICJAZ-UHFFFAOYSA-N
XLogP4.09
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.09
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-[4-[(4-ethylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-[(4-ethylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid (CID 992588) is 2-[4-[(4-ethylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[(4-ethylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[(4-ethylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid is CCc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1.
What is the InChIKey of 2-[4-[(4-ethylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The InChIKey is YNKXUMMWJICJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S2/c1-2-13-7-9-14(10-8-13)28(25,26)21-17-11-18(27-12-19(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-ethylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
2-[4-[(4-ethylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid has a molecular weight of 417.51 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 992588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).