N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C27H20N2O5S2 — CID 58565724

IUPACN-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H20N2O5S2/c30-27-20-8-2-1-7-19(20)21(16-25(27)35-24-9-3-5-17-6-4-12-28-26(17)24)29-36(31,32)18-10-11-22-23(15-18)34-14-13-33-22/h1-12,15-16,29-30H,13-14H2
InChIKeyLNXWNXRIQRUAIM-UHFFFAOYSA-N
MW516.60 g/mol
LogP5.82
Rot. Bonds5

About N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 58565724) has the molecular formula C27H20N2O5S2 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID58565724
Molecular FormulaC27H20N2O5S2
Molecular Weight516.60 g/mol
Exact Mass516.08
IUPAC NameN-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H20N2O5S2/c30-27-20-8-2-1-7-19(20)21(16-25(27)35-24-9-3-5-17-6-4-12-28-26(17)24)29-36(31,32)18-10-11-22-23(15-18)34-14-13-33-22/h1-12,15-16,29-30H,13-14H2
InChIKeyLNXWNXRIQRUAIM-UHFFFAOYSA-N
XLogP5.82
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 58565724) is N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is LNXWNXRIQRUAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O5S2/c30-27-20-8-2-1-7-19(20)21(16-25(27)35-24-9-3-5-17-6-4-12-28-26(17)24)29-36(31,32)18-10-11-22-23(15-18)34-14-13-33-22/h1-12,15-16,29-30H,13-14H2.
What are the key properties of N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 516.60 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 58565724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).