(NE)-N-[(4E)-3-bromo-4-(4-methoxyphenyl)sulfonyliminonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide

C24H19BrN2O6S2 — CID 21236165

IUPAC(NE)-N-[(4E)-3-bromo-4-(4-methoxyphenyl)sulfonyliminonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)/N=C2\C=C(Br)/C(=N/S(=O)(=O)c3ccc(OC)cc3)c3ccccc32)cc1
InChIInChI=1S/C24H19BrN2O6S2/c1-32-16-7-11-18(12-8-16)34(28,29)26-23-15-22(25)24(21-6-4-3-5-20(21)23)27-35(30,31)19-13-9-17(33-2)10-14-19/h3-15H,1-2H3/b26-23+,27-24+
InChIKeyIOZPFGJQOQUXIQ-LSBUKLHESA-N
MW575.46 g/mol
LogP4.35
Rot. Bonds6

About (NE)-N-[(4E)-3-bromo-4-(4-methoxyphenyl)sulfonyliminonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide

(NE)-N-[(4E)-3-bromo-4-(4-methoxyphenyl)sulfonyliminonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide (PubChem CID 21236165) has the molecular formula C24H19BrN2O6S2 and a molecular weight of 575.46 g/mol. Its IUPAC name is (NE)-N-[(4E)-3-bromo-4-(4-methoxyphenyl)sulfonyliminonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[(4E)-3-bromo-4-(4-methoxyphenyl)sulfonyliminonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
PubChem CID21236165
Molecular FormulaC24H19BrN2O6S2
Molecular Weight575.46 g/mol
Exact Mass573.99
IUPAC Name(NE)-N-[(4E)-3-bromo-4-(4-methoxyphenyl)sulfonyliminonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)/N=C2\C=C(Br)/C(=N/S(=O)(=O)c3ccc(OC)cc3)c3ccccc32)cc1
InChIInChI=1S/C24H19BrN2O6S2/c1-32-16-7-11-18(12-8-16)34(28,29)26-23-15-22(25)24(21-6-4-3-5-20(21)23)27-35(30,31)19-13-9-17(33-2)10-14-19/h3-15H,1-2H3/b26-23+,27-24+
InChIKeyIOZPFGJQOQUXIQ-LSBUKLHESA-N
XLogP4.35
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.46
LogP ≤ 54.35
H-Bond Donors ≤ 50
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

N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide
CID 40910756
N-[3-(4-methoxyanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 3258439
(NZ)-N-[3-(2-hydroxynaphthalen-1-yl)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 146210091
N-[3-(3,4-dimethylanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 3363104
4-methoxy-N-(4-oxo-3-quinolin-8-ylsulfanylnaphthalen-1-ylidene)benzenesulfonamide
CID 40862397
(NZ)-4-methoxy-N-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 6125311
(NZ)-N-(3-amino-4-oxonaphthalen-1-ylidene)-4-bromobenzenesulfonamide
CID 5497654
(NZ)-N-[(4Z)-3-chloro-4-(4-methoxyphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methoxybenzenesulfonamide
CID 5440988
4-methyl-N-[3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 561333
(NZ)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937518
2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6022733
methyl 2-[[4-(4-bromophenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoate
CID 3426626

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(4E)-3-bromo-4-(4-methoxyphenyl)sulfonyliminonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide?
The IUPAC name of (NE)-N-[(4E)-3-bromo-4-(4-methoxyphenyl)sulfonyliminonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide (CID 21236165) is (NE)-N-[(4E)-3-bromo-4-(4-methoxyphenyl)sulfonyliminonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide.
What is the SMILES notation for (NE)-N-[(4E)-3-bromo-4-(4-methoxyphenyl)sulfonyliminonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide?
The canonical SMILES for (NE)-N-[(4E)-3-bromo-4-(4-methoxyphenyl)sulfonyliminonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)/N=C2\C=C(Br)/C(=N/S(=O)(=O)c3ccc(OC)cc3)c3ccccc32)cc1.
What is the InChIKey of (NE)-N-[(4E)-3-bromo-4-(4-methoxyphenyl)sulfonyliminonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide?
The InChIKey is IOZPFGJQOQUXIQ-LSBUKLHESA-N. The full InChI is InChI=1S/C24H19BrN2O6S2/c1-32-16-7-11-18(12-8-16)34(28,29)26-23-15-22(25)24(21-6-4-3-5-20(21)23)27-35(30,31)19-13-9-17(33-2)10-14-19/h3-15H,1-2H3/b26-23+,27-24+.
What are the key properties of (NE)-N-[(4E)-3-bromo-4-(4-methoxyphenyl)sulfonyliminonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide?
(NE)-N-[(4E)-3-bromo-4-(4-methoxyphenyl)sulfonyliminonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide has a molecular weight of 575.46 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(4E)-3-bromo-4-(4-methoxyphenyl)sulfonyliminonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 21236165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).