methyl 2-[[4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate

C26H22N2O6S — CID 4158663

IUPACmethyl 2-[[4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate
SMILESCCOc1ccc(S(=O)(=O)N=C2C=C(Nc3ccccc3C(=O)OC)C(=O)c3ccccc32)cc1
InChIInChI=1S/C26H22N2O6S/c1-3-34-17-12-14-18(15-13-17)35(31,32)28-23-16-24(25(29)20-9-5-4-8-19(20)23)27-22-11-7-6-10-21(22)26(30)33-2/h4-16,27H,3H2,1-2H3
InChIKeyLATLPBMGYZGDFP-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.24
Rot. Bonds7

About methyl 2-[[4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate

methyl 2-[[4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate (PubChem CID 4158663) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is methyl 2-[[4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate
PubChem CID4158663
Molecular FormulaC26H22N2O6S
Molecular Weight490.54 g/mol
Exact Mass490.12
IUPAC Namemethyl 2-[[4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate
SMILESCCOc1ccc(S(=O)(=O)N=C2C=C(Nc3ccccc3C(=O)OC)C(=O)c3ccccc32)cc1
InChIInChI=1S/C26H22N2O6S/c1-3-34-17-12-14-18(15-13-17)35(31,32)28-23-16-24(25(29)20-9-5-4-8-19(20)23)27-22-11-7-6-10-21(22)26(30)33-2/h4-16,27H,3H2,1-2H3
InChIKeyLATLPBMGYZGDFP-UHFFFAOYSA-N
XLogP4.24
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 2-[[4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate
CID 3426626
2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6022733
N-[3-(4-methoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 3258439
N-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 3363104
4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
CID 6768805
methyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate
CID 894262
methyl 2-[[2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]benzoate
CID 3573663
methyl 2-[2-(4-ethoxyphenoxy)propanoylamino]benzoate
CID 53267145
methyl 2-[[4-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]sulfonylamino]benzoate
CID 68579485
N-[3-(4-acetylanilino)-4-oxonaphthalen-1-ylidene]naphthalene-2-sulfonamide
CID 174136542
N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-tert-butylbenzenesulfonamide
CID 2398579
[(2S)-3-oxobutan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 30044248

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate (CID 4158663) is methyl 2-[[4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate is CCOc1ccc(S(=O)(=O)N=C2C=C(Nc3ccccc3C(=O)OC)C(=O)c3ccccc32)cc1.
What is the InChIKey of methyl 2-[[4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate?
The InChIKey is LATLPBMGYZGDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-3-34-17-12-14-18(15-13-17)35(31,32)28-23-16-24(25(29)20-9-5-4-8-19(20)23)27-22-11-7-6-10-21(22)26(30)33-2/h4-16,27H,3H2,1-2H3.
What are the key properties of methyl 2-[[4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate?
methyl 2-[[4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate has a molecular weight of 490.54 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate is sourced from PubChem (CID 4158663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).