(NZ)-N-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide

C25H23NO5S — CID 5440971

IUPAC(NZ)-N-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2/C=C(C3C(=O)CC(C)(C)CC3=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C25H23NO5S/c1-15-8-10-16(11-9-15)32(30,31)26-20-12-19(24(29)18-7-5-4-6-17(18)20)23-21(27)13-25(2,3)14-22(23)28/h4-12,23H,13-14H2,1-3H3/b26-20-
InChIKeyUZDYRCLWJQOHSM-QOMWVZHYSA-N
MW449.53 g/mol
LogP3.87
Rot. Bonds3

About (NZ)-N-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide

(NZ)-N-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide (PubChem CID 5440971) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is (NZ)-N-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NZ)-N-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
PubChem CID5440971
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name(NZ)-N-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2/C=C(C3C(=O)CC(C)(C)CC3=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C25H23NO5S/c1-15-8-10-16(11-9-15)32(30,31)26-20-12-19(24(29)18-7-5-4-6-17(18)20)23-21(27)13-25(2,3)14-22(23)28/h4-12,23H,13-14H2,1-3H3/b26-20-
InChIKeyUZDYRCLWJQOHSM-QOMWVZHYSA-N
XLogP3.87
TPSA97.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (NZ)-N-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NZ)-N-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide (CID 5440971) is (NZ)-N-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NZ)-N-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NZ)-N-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C2/C=C(C3C(=O)CC(C)(C)CC3=O)C(=O)c3ccccc32)cc1.
What is the InChIKey of (NZ)-N-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is UZDYRCLWJQOHSM-QOMWVZHYSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-15-8-10-16(11-9-15)32(30,31)26-20-12-19(24(29)18-7-5-4-6-17(18)20)23-21(27)13-25(2,3)14-22(23)28/h4-12,23H,13-14H2,1-3H3/b26-20-.
What are the key properties of (NZ)-N-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide?
(NZ)-N-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 449.53 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 5440971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).