4-methoxy-N-[3-(4-methylphenyl)sulfanyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide

C24H19NO4S2 — CID 4050408

IUPAC4-methoxy-N-[3-(4-methylphenyl)sulfanyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N=C2C=C(Sc3ccc(C)cc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C24H19NO4S2/c1-16-7-11-18(12-8-16)30-23-15-22(20-5-3-4-6-21(20)24(23)26)25-31(27,28)19-13-9-17(29-2)10-14-19/h3-15H,1-2H3
InChIKeyQYZCSPNUINRXON-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.05
Rot. Bonds5

About 4-methoxy-N-[3-(4-methylphenyl)sulfanyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide

4-methoxy-N-[3-(4-methylphenyl)sulfanyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide (PubChem CID 4050408) has the molecular formula C24H19NO4S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-methoxy-N-[3-(4-methylphenyl)sulfanyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[3-(4-methylphenyl)sulfanyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
PubChem CID4050408
Molecular FormulaC24H19NO4S2
Molecular Weight449.55 g/mol
Exact Mass449.08
IUPAC Name4-methoxy-N-[3-(4-methylphenyl)sulfanyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N=C2C=C(Sc3ccc(C)cc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C24H19NO4S2/c1-16-7-11-18(12-8-16)30-23-15-22(20-5-3-4-6-21(20)24(23)26)25-31(27,28)19-13-9-17(29-2)10-14-19/h3-15H,1-2H3
InChIKeyQYZCSPNUINRXON-UHFFFAOYSA-N
XLogP5.05
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.05
H-Bond Donors ≤ 50
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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Related Compounds

[(10-Oxoanthracen-9-ylidene)amino] 4-methoxybenzenesulfonate
CID 46855321
(NE)-4-methoxy-N-[4-oxidanylidene-3-(phenylsulfonylamino)naphthalen-1-ylidene]benzenesulfonamide
CID 17749659
4-methoxy-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide
CID 754023
1,4-Naphthalenedione, 2,3-bis[(4-methoxyphenyl)thio]-
CID 11532151
p-ethoxyphenyl(oxo)[(E)-4-oxo-1,4-dihydro-1-naphthylideneamino]-lambda-sulfaniumolate
CID 5202306
N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-methoxybenzenesulfonamide
CID 1368538
N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 1181505
N-(3-bromo-4-oxo-1(4H)-naphthalenylidene)-4-methoxybenzenesulfonamide
CID 9566526
2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6022733
4-imino-2-(4-methoxyphenylsulfonyl)-N-tosyl-5-(tosylamino)cyclohexa-2,5-dien-1-one
CID 129751434
3-(4-Methoxyphenyl)-4-(4-(methylsulfonyl)phenyl)-3',4'-dihydro-1'h,4h-spiro[isoxazole-5,2'-naphthalen]-1'-one
CID 129886522
(NZ)-N-(3-chloro-4-oxonaphthalen-1-ylidene)-4-ethoxybenzenesulfonamide
CID 5450101

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-(4-methylphenyl)sulfanyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[3-(4-methylphenyl)sulfanyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide (CID 4050408) is 4-methoxy-N-[3-(4-methylphenyl)sulfanyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[3-(4-methylphenyl)sulfanyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[3-(4-methylphenyl)sulfanyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide is COc1ccc(S(=O)(=O)N=C2C=C(Sc3ccc(C)cc3)C(=O)c3ccccc32)cc1.
What is the InChIKey of 4-methoxy-N-[3-(4-methylphenyl)sulfanyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
The InChIKey is QYZCSPNUINRXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4S2/c1-16-7-11-18(12-8-16)30-23-15-22(20-5-3-4-6-21(20)24(23)26)25-31(27,28)19-13-9-17(29-2)10-14-19/h3-15H,1-2H3.
What are the key properties of 4-methoxy-N-[3-(4-methylphenyl)sulfanyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide?
4-methoxy-N-[3-(4-methylphenyl)sulfanyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide has a molecular weight of 449.55 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-(4-methylphenyl)sulfanyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide is sourced from PubChem (CID 4050408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).