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

C24H17BrN2O5S — CID 3426626

IUPACmethyl 2-[[4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2C1=O
InChIInChI=1S/C24H17BrN2O5S/c1-32-24(29)19-8-4-5-9-20(19)26-22-14-21(17-6-2-3-7-18(17)23(22)28)27-33(30,31)16-12-10-15(25)11-13-16/h2-14,26H,1H3
InChIKeyLOECEOVHAAEPKV-UHFFFAOYSA-N
MW525.38 g/mol
LogP4.61
Rot. Bonds5

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

methyl 2-[[4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate (PubChem CID 3426626) has the molecular formula C24H17BrN2O5S and a molecular weight of 525.38 g/mol. Its IUPAC name is methyl 2-[[4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate
PubChem CID3426626
Molecular FormulaC24H17BrN2O5S
Molecular Weight525.38 g/mol
Exact Mass524.00
IUPAC Namemethyl 2-[[4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2C1=O
InChIInChI=1S/C24H17BrN2O5S/c1-32-24(29)19-8-4-5-9-20(19)26-22-14-21(17-6-2-3-7-18(17)23(22)28)27-33(30,31)16-12-10-15(25)11-13-16/h2-14,26H,1H3
InChIKeyLOECEOVHAAEPKV-UHFFFAOYSA-N
XLogP4.61
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.38
LogP ≤ 54.61
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

methyl 2-[[4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate
CID 4158663
4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
CID 6768805
N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 40910726
N-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 3363104
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
N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide
CID 40910756
(NE)-N-[(4E)-3-bromo-4-(4-methoxyphenyl)sulfonyliminonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 21236165
methyl 2-(methylamino)benzoate;hydrochloride
CID 141440626
methyl 2-[[(2S)-2-(4-bromophenoxy)propanoyl]amino]benzoate
CID 29453906
ethane;2-(2-methoxycarbonylanilino)benzoic acid
CID 54418297
dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate
CID 11771669

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate (CID 3426626) is methyl 2-[[4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate is COC(=O)c1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2C1=O.
What is the InChIKey of methyl 2-[[4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate?
The InChIKey is LOECEOVHAAEPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O5S/c1-32-24(29)19-8-4-5-9-20(19)26-22-14-21(17-6-2-3-7-18(17)23(22)28)27-33(30,31)16-12-10-15(25)11-13-16/h2-14,26H,1H3.
What are the key properties of methyl 2-[[4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate?
methyl 2-[[4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate has a molecular weight of 525.38 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate is sourced from PubChem (CID 3426626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).