5,8-dioxo-6-[(5-piperidin-4-yl-3-pyridinyl)imino]naphthalene-1-sulfonamide

C20H20N4O4S — CID 123143505

IUPAC5,8-dioxo-6-[(5-piperidin-4-yl-3-pyridinyl)imino]naphthalene-1-sulfonamide
SMILESNS(=O)(=O)c1cccc2c1C(=O)C/C(=N\c1cncc(C3CCNCC3)c1)C2=O
InChIInChI=1S/C20H20N4O4S/c21-29(27,28)18-3-1-2-15-19(18)17(25)9-16(20(15)26)24-14-8-13(10-23-11-14)12-4-6-22-7-5-12/h1-3,8,10-12,22H,4-7,9H2,(H2,21,27,28)/b24-16+
InChIKeyCLNVTUQGTQCTGF-LFVJCYFKSA-N
MW412.47 g/mol
LogP1.74
Rot. Bonds3

About 5,8-dioxo-6-[(5-piperidin-4-yl-3-pyridinyl)imino]naphthalene-1-sulfonamide

5,8-dioxo-6-[(5-piperidin-4-yl-3-pyridinyl)imino]naphthalene-1-sulfonamide (PubChem CID 123143505) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 5,8-dioxo-6-[(5-piperidin-4-yl-3-pyridinyl)imino]naphthalene-1-sulfonamide.

Molecular Properties

Compound Name5,8-dioxo-6-[(5-piperidin-4-yl-3-pyridinyl)imino]naphthalene-1-sulfonamide
PubChem CID123143505
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name5,8-dioxo-6-[(5-piperidin-4-yl-3-pyridinyl)imino]naphthalene-1-sulfonamide
SMILESNS(=O)(=O)c1cccc2c1C(=O)C/C(=N\c1cncc(C3CCNCC3)c1)C2=O
InChIInChI=1S/C20H20N4O4S/c21-29(27,28)18-3-1-2-15-19(18)17(25)9-16(20(15)26)24-14-8-13(10-23-11-14)12-4-6-22-7-5-12/h1-3,8,10-12,22H,4-7,9H2,(H2,21,27,28)/b24-16+
InChIKeyCLNVTUQGTQCTGF-LFVJCYFKSA-N
XLogP1.74
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.74
H-Bond Donors ≤ 52
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 5,8-dioxo-6-[(5-piperidin-4-yl-3-pyridinyl)imino]naphthalene-1-sulfonamide?
The IUPAC name of 5,8-dioxo-6-[(5-piperidin-4-yl-3-pyridinyl)imino]naphthalene-1-sulfonamide (CID 123143505) is 5,8-dioxo-6-[(5-piperidin-4-yl-3-pyridinyl)imino]naphthalene-1-sulfonamide.
What is the SMILES notation for 5,8-dioxo-6-[(5-piperidin-4-yl-3-pyridinyl)imino]naphthalene-1-sulfonamide?
The canonical SMILES for 5,8-dioxo-6-[(5-piperidin-4-yl-3-pyridinyl)imino]naphthalene-1-sulfonamide is NS(=O)(=O)c1cccc2c1C(=O)C/C(=N\c1cncc(C3CCNCC3)c1)C2=O.
What is the InChIKey of 5,8-dioxo-6-[(5-piperidin-4-yl-3-pyridinyl)imino]naphthalene-1-sulfonamide?
The InChIKey is CLNVTUQGTQCTGF-LFVJCYFKSA-N. The full InChI is InChI=1S/C20H20N4O4S/c21-29(27,28)18-3-1-2-15-19(18)17(25)9-16(20(15)26)24-14-8-13(10-23-11-14)12-4-6-22-7-5-12/h1-3,8,10-12,22H,4-7,9H2,(H2,21,27,28)/b24-16+.
What are the key properties of 5,8-dioxo-6-[(5-piperidin-4-yl-3-pyridinyl)imino]naphthalene-1-sulfonamide?
5,8-dioxo-6-[(5-piperidin-4-yl-3-pyridinyl)imino]naphthalene-1-sulfonamide has a molecular weight of 412.47 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dioxo-6-[(5-piperidin-4-yl-3-pyridinyl)imino]naphthalene-1-sulfonamide is sourced from PubChem (CID 123143505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).