N-(3-bromo-4-oxonaphthalen-1-ylidene)ethanesulfonamide

C12H10BrNO3S — CID 5119790

IUPACN-(3-bromo-4-oxonaphthalen-1-ylidene)ethanesulfonamide
SMILESCCS(=O)(=O)N=C1C=C(Br)C(=O)c2ccccc21
InChIInChI=1S/C12H10BrNO3S/c1-2-18(16,17)14-11-7-10(13)12(15)9-6-4-3-5-8(9)11/h3-7H,2H2,1H3
InChIKeyQMLLEIASGXMMKC-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.30
Rot. Bonds2

About N-(3-bromo-4-oxonaphthalen-1-ylidene)ethanesulfonamide

N-(3-bromo-4-oxonaphthalen-1-ylidene)ethanesulfonamide (PubChem CID 5119790) has the molecular formula C12H10BrNO3S and a molecular weight of 328.19 g/mol. Its IUPAC name is N-(3-bromo-4-oxonaphthalen-1-ylidene)ethanesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-4-oxonaphthalen-1-ylidene)ethanesulfonamide
PubChem CID5119790
Molecular FormulaC12H10BrNO3S
Molecular Weight328.19 g/mol
Exact Mass326.96
IUPAC NameN-(3-bromo-4-oxonaphthalen-1-ylidene)ethanesulfonamide
SMILESCCS(=O)(=O)N=C1C=C(Br)C(=O)c2ccccc21
InChIInChI=1S/C12H10BrNO3S/c1-2-18(16,17)14-11-7-10(13)12(15)9-6-4-3-5-8(9)11/h3-7H,2H2,1H3
InChIKeyQMLLEIASGXMMKC-UHFFFAOYSA-N
XLogP2.30
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-(3-chloro-4-oxonaphthalen-1-ylidene)ethanesulfonamide
CID 21236118
N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-tert-butylbenzenesulfonamide
CID 40910756
N-(3-chloro-4-oxonaphthalen-1-ylidene)methanesulfonamide
CID 5119441
anthracene-9,10-dione;propane
CID 162068050
(NZ)-N-(3-amino-4-oxonaphthalen-1-ylidene)-4-bromobenzenesulfonamide
CID 5497654
(NE)-N-[(4E)-3-bromo-4-(4-methoxyphenyl)sulfonyliminonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 21236165
(NZ)-N-(3-anilino-4-oxonaphthalen-1-ylidene)-4-ethylbenzenesulfonamide
CID 5450080
ethyl 2-[(4Z)-4-[(4-chlorophenyl)methylsulfonylimino]-1-oxonaphthalen-2-yl]sulfanylacetate
CID 46909447
4-methyl-N-[3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 561333
N-[3-(3-ethoxy-3-hydroxypropyl)sulfanyl-4-oxonaphthalen-1-ylidene]-1-(4-hydroxyphenyl)methanesulfonamide
CID 91333226
4-ethyl-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 3332874
tris(fluoren-9-one);methane;methanol;propane
CID 158940113

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-oxonaphthalen-1-ylidene)ethanesulfonamide?
The IUPAC name of N-(3-bromo-4-oxonaphthalen-1-ylidene)ethanesulfonamide (CID 5119790) is N-(3-bromo-4-oxonaphthalen-1-ylidene)ethanesulfonamide.
What is the SMILES notation for N-(3-bromo-4-oxonaphthalen-1-ylidene)ethanesulfonamide?
The canonical SMILES for N-(3-bromo-4-oxonaphthalen-1-ylidene)ethanesulfonamide is CCS(=O)(=O)N=C1C=C(Br)C(=O)c2ccccc21.
What is the InChIKey of N-(3-bromo-4-oxonaphthalen-1-ylidene)ethanesulfonamide?
The InChIKey is QMLLEIASGXMMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3S/c1-2-18(16,17)14-11-7-10(13)12(15)9-6-4-3-5-8(9)11/h3-7H,2H2,1H3.
What are the key properties of N-(3-bromo-4-oxonaphthalen-1-ylidene)ethanesulfonamide?
N-(3-bromo-4-oxonaphthalen-1-ylidene)ethanesulfonamide has a molecular weight of 328.19 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-oxonaphthalen-1-ylidene)ethanesulfonamide is sourced from PubChem (CID 5119790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).