(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-2,4-dimethylbenzenesulfonamide

C24H20N2O5S2 — CID 42628196

IUPAC(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C24H20N2O5S2/c1-16-12-13-23(17(2)14-16)33(30,31)25-21-15-22(24(27)20-11-7-6-10-19(20)21)26-32(28,29)18-8-4-3-5-9-18/h3-15,26H,1-2H3/b25-21+
InChIKeyYEJHAAXJCOITDT-NJNXFGOHSA-N
MW480.57 g/mol
LogP3.54
Rot. Bonds5

About (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-2,4-dimethylbenzenesulfonamide

(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-2,4-dimethylbenzenesulfonamide (PubChem CID 42628196) has the molecular formula C24H20N2O5S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-2,4-dimethylbenzenesulfonamide
PubChem CID42628196
Molecular FormulaC24H20N2O5S2
Molecular Weight480.57 g/mol
Exact Mass480.08
IUPAC Name(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C24H20N2O5S2/c1-16-12-13-23(17(2)14-16)33(30,31)25-21-15-22(24(27)20-11-7-6-10-19(20)21)26-32(28,29)18-8-4-3-5-9-18/h3-15,26H,1-2H3/b25-21+
InChIKeyYEJHAAXJCOITDT-NJNXFGOHSA-N
XLogP3.54
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-2,4-dimethylbenzenesulfonamide (CID 42628196) is (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-2,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)c(C)c1.
What is the InChIKey of (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-2,4-dimethylbenzenesulfonamide?
The InChIKey is YEJHAAXJCOITDT-NJNXFGOHSA-N. The full InChI is InChI=1S/C24H20N2O5S2/c1-16-12-13-23(17(2)14-16)33(30,31)25-21-15-22(24(27)20-11-7-6-10-19(20)21)26-32(28,29)18-8-4-3-5-9-18/h3-15,26H,1-2H3/b25-21+.
What are the key properties of (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-2,4-dimethylbenzenesulfonamide?
(NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-2,4-dimethylbenzenesulfonamide has a molecular weight of 480.57 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 42628196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).