6-[[4-(oxan-4-yl)-3-pyridinyl]imino]-5,8-dioxonaphthalene-1-sulfonamide

C20H19N3O5S — CID 123793448

IUPAC6-[[4-(oxan-4-yl)-3-pyridinyl]imino]-5,8-dioxonaphthalene-1-sulfonamide
SMILESNS(=O)(=O)c1cccc2c1C(=O)C/C(=N\c1cnccc1C1CCOCC1)C2=O
InChIInChI=1S/C20H19N3O5S/c21-29(26,27)18-3-1-2-14-19(18)17(24)10-15(20(14)25)23-16-11-22-7-4-13(16)12-5-8-28-9-6-12/h1-4,7,11-12H,5-6,8-10H2,(H2,21,26,27)/b23-15+
InChIKeyAHHIYTMIGHDRCF-HZHRSRAPSA-N
MW413.46 g/mol
LogP2.16
Rot. Bonds3

About 6-[[4-(oxan-4-yl)-3-pyridinyl]imino]-5,8-dioxonaphthalene-1-sulfonamide

6-[[4-(oxan-4-yl)-3-pyridinyl]imino]-5,8-dioxonaphthalene-1-sulfonamide (PubChem CID 123793448) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 6-[[4-(oxan-4-yl)-3-pyridinyl]imino]-5,8-dioxonaphthalene-1-sulfonamide.

Molecular Properties

Compound Name6-[[4-(oxan-4-yl)-3-pyridinyl]imino]-5,8-dioxonaphthalene-1-sulfonamide
PubChem CID123793448
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name6-[[4-(oxan-4-yl)-3-pyridinyl]imino]-5,8-dioxonaphthalene-1-sulfonamide
SMILESNS(=O)(=O)c1cccc2c1C(=O)C/C(=N\c1cnccc1C1CCOCC1)C2=O
InChIInChI=1S/C20H19N3O5S/c21-29(26,27)18-3-1-2-14-19(18)17(24)10-15(20(14)25)23-16-11-22-7-4-13(16)12-5-8-28-9-6-12/h1-4,7,11-12H,5-6,8-10H2,(H2,21,26,27)/b23-15+
InChIKeyAHHIYTMIGHDRCF-HZHRSRAPSA-N
XLogP2.16
TPSA128.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(oxan-4-yl)-3-pyridinyl]imino]-5,8-dioxonaphthalene-1-sulfonamide?
The IUPAC name of 6-[[4-(oxan-4-yl)-3-pyridinyl]imino]-5,8-dioxonaphthalene-1-sulfonamide (CID 123793448) is 6-[[4-(oxan-4-yl)-3-pyridinyl]imino]-5,8-dioxonaphthalene-1-sulfonamide.
What is the SMILES notation for 6-[[4-(oxan-4-yl)-3-pyridinyl]imino]-5,8-dioxonaphthalene-1-sulfonamide?
The canonical SMILES for 6-[[4-(oxan-4-yl)-3-pyridinyl]imino]-5,8-dioxonaphthalene-1-sulfonamide is NS(=O)(=O)c1cccc2c1C(=O)C/C(=N\c1cnccc1C1CCOCC1)C2=O.
What is the InChIKey of 6-[[4-(oxan-4-yl)-3-pyridinyl]imino]-5,8-dioxonaphthalene-1-sulfonamide?
The InChIKey is AHHIYTMIGHDRCF-HZHRSRAPSA-N. The full InChI is InChI=1S/C20H19N3O5S/c21-29(26,27)18-3-1-2-14-19(18)17(24)10-15(20(14)25)23-16-11-22-7-4-13(16)12-5-8-28-9-6-12/h1-4,7,11-12H,5-6,8-10H2,(H2,21,26,27)/b23-15+.
What are the key properties of 6-[[4-(oxan-4-yl)-3-pyridinyl]imino]-5,8-dioxonaphthalene-1-sulfonamide?
6-[[4-(oxan-4-yl)-3-pyridinyl]imino]-5,8-dioxonaphthalene-1-sulfonamide has a molecular weight of 413.46 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(oxan-4-yl)-3-pyridinyl]imino]-5,8-dioxonaphthalene-1-sulfonamide is sourced from PubChem (CID 123793448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).