N-[3-(4-ethoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide

C25H22N2O5S — CID 992471

IUPACN-[3-(4-ethoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
SMILESCCOc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(OC)cc3)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H22N2O5S/c1-3-32-19-10-8-17(9-11-19)26-24-16-23(21-6-4-5-7-22(21)25(24)28)27-33(29,30)20-14-12-18(31-2)13-15-20/h4-16,26H,3H2,1-2H3
InChIKeyPELIJDKLTMBLRI-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.46
Rot. Bonds7

About N-[3-(4-ethoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide

N-[3-(4-ethoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide (PubChem CID 992471) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[3-(4-ethoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-ethoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
PubChem CID992471
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC NameN-[3-(4-ethoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
SMILESCCOc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(OC)cc3)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H22N2O5S/c1-3-32-19-10-8-17(9-11-19)26-24-16-23(21-6-4-5-7-22(21)25(24)28)27-33(29,30)20-14-12-18(31-2)13-15-20/h4-16,26H,3H2,1-2H3
InChIKeyPELIJDKLTMBLRI-UHFFFAOYSA-N
XLogP4.46
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-anilino-4-oxonaphthalen-1-ylidene)-4-methoxybenzenesulfonamide
CID 1184117
4-ethoxy-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 3250380
N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 3711743
4-methoxy-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 4130213
N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 4224502
4-fluoro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 5215207
3-[(4-ethoxyphenyl)sulfonylamino]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 25162526
(NE)-N-[3-(4-hydroxyanilino)-4-keto-1-naphthylidene]-4-methyl-benzenesulfonamide
CID 9661009
4-[(4-ethoxyphenyl)sulfonylamino]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 24980927
4-ethyl-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 1184125
4-chloro-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 4127027
4-ethyl-N-[3-(2-methoxyanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 4246338

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-(4-ethoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide (CID 992471) is N-[3-(4-ethoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-(4-ethoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-(4-ethoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide is CCOc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(OC)cc3)c3ccccc3C2=O)cc1.
What is the InChIKey of N-[3-(4-ethoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide?
The InChIKey is PELIJDKLTMBLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-3-32-19-10-8-17(9-11-19)26-24-16-23(21-6-4-5-7-22(21)25(24)28)27-33(29,30)20-14-12-18(31-2)13-15-20/h4-16,26H,3H2,1-2H3.
What are the key properties of N-[3-(4-ethoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide?
N-[3-(4-ethoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide has a molecular weight of 462.53 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 992471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).