4-ethoxy-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide

C25H22N2O4S — CID 4063200

IUPAC4-ethoxy-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(C)cc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C25H22N2O4S/c1-3-31-19-12-14-20(15-13-19)32(29,30)27-23-16-24(26-18-10-8-17(2)9-11-18)25(28)22-7-5-4-6-21(22)23/h4-16,26H,3H2,1-2H3
InChIKeyPHKMCEMLUDZSGM-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.76
Rot. Bonds6

About 4-ethoxy-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide

4-ethoxy-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide (PubChem CID 4063200) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-ethoxy-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
PubChem CID4063200
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name4-ethoxy-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(C)cc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C25H22N2O4S/c1-3-31-19-12-14-20(15-13-19)32(29,30)27-23-16-24(26-18-10-8-17(2)9-11-18)25(28)22-7-5-4-6-21(22)23/h4-16,26H,3H2,1-2H3
InChIKeyPHKMCEMLUDZSGM-UHFFFAOYSA-N
XLogP4.76
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.76
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 4-ethoxy-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide (CID 4063200) is 4-ethoxy-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide is CCOc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(C)cc3)C(=O)c3ccccc32)cc1.
What is the InChIKey of 4-ethoxy-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
The InChIKey is PHKMCEMLUDZSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-3-31-19-12-14-20(15-13-19)32(29,30)27-23-16-24(26-18-10-8-17(2)9-11-18)25(28)22-7-5-4-6-21(22)23/h4-16,26H,3H2,1-2H3.
What are the key properties of 4-ethoxy-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
4-ethoxy-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide has a molecular weight of 446.53 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide is sourced from PubChem (CID 4063200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).