4-methyl-N-[4-oxo-3-[(E)-(1-oxonaphthalen-2-ylidene)amino]oxynaphthalen-1-ylidene]benzenesulfonamide

C27H18N2O5S — CID 98158792

IUPAC4-methyl-N-[4-oxo-3-[(E)-(1-oxonaphthalen-2-ylidene)amino]oxynaphthalen-1-ylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2C=C(O/N=C3\C=Cc4ccccc4C3=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C27H18N2O5S/c1-17-10-13-19(14-11-17)35(32,33)29-24-16-25(27(31)22-9-5-4-8-21(22)24)34-28-23-15-12-18-6-2-3-7-20(18)26(23)30/h2-16H,1H3/b28-23+,29-24?
InChIKeyWHXHHMWXDKDSPC-IINOXRHCSA-N
MW482.52 g/mol
LogP4.54
Rot. Bonds4

About 4-methyl-N-[4-oxo-3-[(E)-(1-oxonaphthalen-2-ylidene)amino]oxynaphthalen-1-ylidene]benzenesulfonamide

4-methyl-N-[4-oxo-3-[(E)-(1-oxonaphthalen-2-ylidene)amino]oxynaphthalen-1-ylidene]benzenesulfonamide (PubChem CID 98158792) has the molecular formula C27H18N2O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is 4-methyl-N-[4-oxo-3-[(E)-(1-oxonaphthalen-2-ylidene)amino]oxynaphthalen-1-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-oxo-3-[(E)-(1-oxonaphthalen-2-ylidene)amino]oxynaphthalen-1-ylidene]benzenesulfonamide
PubChem CID98158792
Molecular FormulaC27H18N2O5S
Molecular Weight482.52 g/mol
Exact Mass482.09
IUPAC Name4-methyl-N-[4-oxo-3-[(E)-(1-oxonaphthalen-2-ylidene)amino]oxynaphthalen-1-ylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2C=C(O/N=C3\C=Cc4ccccc4C3=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C27H18N2O5S/c1-17-10-13-19(14-11-17)35(32,33)29-24-16-25(27(31)22-9-5-4-8-21(22)24)34-28-23-15-12-18-6-2-3-7-20(18)26(23)30/h2-16H,1H3/b28-23+,29-24?
InChIKeyWHXHHMWXDKDSPC-IINOXRHCSA-N
XLogP4.54
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 561333
N-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide
CID 40862364
N-[3-(4-methoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 3258439
2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768784
4-ethyl-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 3332874
(NE)-N-[(1Z)-1-(benzenesulfonylimino)naphthalen-2-ylidene]benzenesulfonamide
CID 134925733
N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
CID 3400464
N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 992594
4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
CID 6768805
(NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
CID 23661773
4-methyl-N-(5-oxoquinolin-8-ylidene)benzenesulfonamide
CID 85435433
N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide
CID 40910756

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-oxo-3-[(E)-(1-oxonaphthalen-2-ylidene)amino]oxynaphthalen-1-ylidene]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-oxo-3-[(E)-(1-oxonaphthalen-2-ylidene)amino]oxynaphthalen-1-ylidene]benzenesulfonamide (CID 98158792) is 4-methyl-N-[4-oxo-3-[(E)-(1-oxonaphthalen-2-ylidene)amino]oxynaphthalen-1-ylidene]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-oxo-3-[(E)-(1-oxonaphthalen-2-ylidene)amino]oxynaphthalen-1-ylidene]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-oxo-3-[(E)-(1-oxonaphthalen-2-ylidene)amino]oxynaphthalen-1-ylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)N=C2C=C(O/N=C3\C=Cc4ccccc4C3=O)C(=O)c3ccccc32)cc1.
What is the InChIKey of 4-methyl-N-[4-oxo-3-[(E)-(1-oxonaphthalen-2-ylidene)amino]oxynaphthalen-1-ylidene]benzenesulfonamide?
The InChIKey is WHXHHMWXDKDSPC-IINOXRHCSA-N. The full InChI is InChI=1S/C27H18N2O5S/c1-17-10-13-19(14-11-17)35(32,33)29-24-16-25(27(31)22-9-5-4-8-21(22)24)34-28-23-15-12-18-6-2-3-7-20(18)26(23)30/h2-16H,1H3/b28-23+,29-24?.
What are the key properties of 4-methyl-N-[4-oxo-3-[(E)-(1-oxonaphthalen-2-ylidene)amino]oxynaphthalen-1-ylidene]benzenesulfonamide?
4-methyl-N-[4-oxo-3-[(E)-(1-oxonaphthalen-2-ylidene)amino]oxynaphthalen-1-ylidene]benzenesulfonamide has a molecular weight of 482.52 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-oxo-3-[(E)-(1-oxonaphthalen-2-ylidene)amino]oxynaphthalen-1-ylidene]benzenesulfonamide is sourced from PubChem (CID 98158792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).