5,8-dioxo-6-(2-piperazin-1-ylanilino)naphthalene-1-sulfonamide

C20H20N4O4S — CID 118318714

IUPAC5,8-dioxo-6-(2-piperazin-1-ylanilino)naphthalene-1-sulfonamide
SMILESNS(=O)(=O)c1cccc2c1C(=O)C=C(Nc1ccccc1N1CCNCC1)C2=O
InChIInChI=1S/C20H20N4O4S/c21-29(27,28)18-7-3-4-13-19(18)17(25)12-15(20(13)26)23-14-5-1-2-6-16(14)24-10-8-22-9-11-24/h1-7,12,22-23H,8-11H2,(H2,21,27,28)
InChIKeyOESYHAALOVZISZ-UHFFFAOYSA-N
MW412.47 g/mol
LogP1.12
Rot. Bonds4

About 5,8-dioxo-6-(2-piperazin-1-ylanilino)naphthalene-1-sulfonamide

5,8-dioxo-6-(2-piperazin-1-ylanilino)naphthalene-1-sulfonamide (PubChem CID 118318714) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 5,8-dioxo-6-(2-piperazin-1-ylanilino)naphthalene-1-sulfonamide.

Molecular Properties

Compound Name5,8-dioxo-6-(2-piperazin-1-ylanilino)naphthalene-1-sulfonamide
PubChem CID118318714
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name5,8-dioxo-6-(2-piperazin-1-ylanilino)naphthalene-1-sulfonamide
SMILESNS(=O)(=O)c1cccc2c1C(=O)C=C(Nc1ccccc1N1CCNCC1)C2=O
InChIInChI=1S/C20H20N4O4S/c21-29(27,28)18-7-3-4-13-19(18)17(25)12-15(20(13)26)23-14-5-1-2-6-16(14)24-10-8-22-9-11-24/h1-7,12,22-23H,8-11H2,(H2,21,27,28)
InChIKeyOESYHAALOVZISZ-UHFFFAOYSA-N
XLogP1.12
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-dioxo-6-(2-piperazin-1-ylanilino)naphthalene-1-sulfonamide?
The IUPAC name of 5,8-dioxo-6-(2-piperazin-1-ylanilino)naphthalene-1-sulfonamide (CID 118318714) is 5,8-dioxo-6-(2-piperazin-1-ylanilino)naphthalene-1-sulfonamide.
What is the SMILES notation for 5,8-dioxo-6-(2-piperazin-1-ylanilino)naphthalene-1-sulfonamide?
The canonical SMILES for 5,8-dioxo-6-(2-piperazin-1-ylanilino)naphthalene-1-sulfonamide is NS(=O)(=O)c1cccc2c1C(=O)C=C(Nc1ccccc1N1CCNCC1)C2=O.
What is the InChIKey of 5,8-dioxo-6-(2-piperazin-1-ylanilino)naphthalene-1-sulfonamide?
The InChIKey is OESYHAALOVZISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c21-29(27,28)18-7-3-4-13-19(18)17(25)12-15(20(13)26)23-14-5-1-2-6-16(14)24-10-8-22-9-11-24/h1-7,12,22-23H,8-11H2,(H2,21,27,28).
What are the key properties of 5,8-dioxo-6-(2-piperazin-1-ylanilino)naphthalene-1-sulfonamide?
5,8-dioxo-6-(2-piperazin-1-ylanilino)naphthalene-1-sulfonamide has a molecular weight of 412.47 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dioxo-6-(2-piperazin-1-ylanilino)naphthalene-1-sulfonamide is sourced from PubChem (CID 118318714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).