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

C18H14BrNO3S — CID 4256487

IUPACN-(3-bromo-4-oxonaphthalen-1-ylidene)-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)N=C2C=C(Br)C(=O)c3ccccc32)cc1
InChIInChI=1S/C18H14BrNO3S/c1-2-12-7-9-13(10-8-12)24(22,23)20-17-11-16(19)18(21)15-6-4-3-5-14(15)17/h3-11H,2H2,1H3
InChIKeyKEVMFXYJXAVOPC-UHFFFAOYSA-N
MW404.29 g/mol
LogP3.90
Rot. Bonds3

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

N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-ethylbenzenesulfonamide (PubChem CID 4256487) has the molecular formula C18H14BrNO3S and a molecular weight of 404.29 g/mol. Its IUPAC name is N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-4-oxonaphthalen-1-ylidene)-4-ethylbenzenesulfonamide
PubChem CID4256487
Molecular FormulaC18H14BrNO3S
Molecular Weight404.29 g/mol
Exact Mass402.99
IUPAC NameN-(3-bromo-4-oxonaphthalen-1-ylidene)-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)N=C2C=C(Br)C(=O)c3ccccc32)cc1
InChIInChI=1S/C18H14BrNO3S/c1-2-12-7-9-13(10-8-12)24(22,23)20-17-11-16(19)18(21)15-6-4-3-5-14(15)17/h3-11H,2H2,1H3
InChIKeyKEVMFXYJXAVOPC-UHFFFAOYSA-N
XLogP3.90
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 53.90
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

N-(4-oxo-1(4H)-naphthalenylidene)benzenesulfonamide
CID 247699
4-fluoro-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide
CID 746355
CID 3327796
CID 3327796
CID 3583948
CID 3583948
4-ethyl-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide
CID 9664612
[(4E)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl] thiocyanate
CID 9586234
2,5-dimethyl-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide
CID 746350
2,4,6-trimethyl-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide
CID 754036
4-t-butyl-N-(4-oxonaphthalen-1(4h)-ylidene)benzene-1-sulfonamide
CID 1359191
2,4-dimethyl-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide
CID 2862866
2,4,5-trimethyl-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide
CID 3289029
[(Z)-3-bromo-4-oxo-1,4-dihydro-1-naphthylideneamino](oxo)-2,5-xylyl-lambda-sulfaniumolate
CID 4256485

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-ethylbenzenesulfonamide?
The IUPAC name of N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-ethylbenzenesulfonamide (CID 4256487) is N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-ethylbenzenesulfonamide.
What is the SMILES notation for N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-ethylbenzenesulfonamide?
The canonical SMILES for N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-ethylbenzenesulfonamide is CCc1ccc(S(=O)(=O)N=C2C=C(Br)C(=O)c3ccccc32)cc1.
What is the InChIKey of N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-ethylbenzenesulfonamide?
The InChIKey is KEVMFXYJXAVOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3S/c1-2-12-7-9-13(10-8-12)24(22,23)20-17-11-16(19)18(21)15-6-4-3-5-14(15)17/h3-11H,2H2,1H3.
What are the key properties of N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-ethylbenzenesulfonamide?
N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-ethylbenzenesulfonamide has a molecular weight of 404.29 g/mol, XLogP of 3.90, 3 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)-4-ethylbenzenesulfonamide is sourced from PubChem (CID 4256487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).