N-(3-bromo-4-oxonaphthalen-1-ylidene)-2,5-dimethylbenzenesulfonamide

C18H14BrNO3S — CID 4256485

IUPACN-(3-bromo-4-oxonaphthalen-1-ylidene)-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N=C2C=C(Br)C(=O)c3ccccc32)c1
InChIInChI=1S/C18H14BrNO3S/c1-11-7-8-12(2)17(9-11)24(22,23)20-16-10-15(19)18(21)14-6-4-3-5-13(14)16/h3-10H,1-2H3
InChIKeyQWKZYPVJNHMVIE-UHFFFAOYSA-N
MW404.29 g/mol
LogP3.96
Rot. Bonds2

About N-(3-bromo-4-oxonaphthalen-1-ylidene)-2,5-dimethylbenzenesulfonamide

N-(3-bromo-4-oxonaphthalen-1-ylidene)-2,5-dimethylbenzenesulfonamide (PubChem CID 4256485) 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)-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-4-oxonaphthalen-1-ylidene)-2,5-dimethylbenzenesulfonamide
PubChem CID4256485
Molecular FormulaC18H14BrNO3S
Molecular Weight404.29 g/mol
Exact Mass402.99
IUPAC NameN-(3-bromo-4-oxonaphthalen-1-ylidene)-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N=C2C=C(Br)C(=O)c3ccccc32)c1
InChIInChI=1S/C18H14BrNO3S/c1-11-7-8-12(2)17(9-11)24(22,23)20-16-10-15(19)18(21)14-6-4-3-5-13(14)16/h3-10H,1-2H3
InChIKeyQWKZYPVJNHMVIE-UHFFFAOYSA-N
XLogP3.96
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-oxonaphthalen-1-ylidene)-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-(3-bromo-4-oxonaphthalen-1-ylidene)-2,5-dimethylbenzenesulfonamide (CID 4256485) is N-(3-bromo-4-oxonaphthalen-1-ylidene)-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(3-bromo-4-oxonaphthalen-1-ylidene)-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-(3-bromo-4-oxonaphthalen-1-ylidene)-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)N=C2C=C(Br)C(=O)c3ccccc32)c1.
What is the InChIKey of N-(3-bromo-4-oxonaphthalen-1-ylidene)-2,5-dimethylbenzenesulfonamide?
The InChIKey is QWKZYPVJNHMVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3S/c1-11-7-8-12(2)17(9-11)24(22,23)20-16-10-15(19)18(21)14-6-4-3-5-13(14)16/h3-10H,1-2H3.
What are the key properties of N-(3-bromo-4-oxonaphthalen-1-ylidene)-2,5-dimethylbenzenesulfonamide?
N-(3-bromo-4-oxonaphthalen-1-ylidene)-2,5-dimethylbenzenesulfonamide has a molecular weight of 404.29 g/mol, XLogP of 3.96, 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)-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 4256485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).