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

C17H12BrNO4S — CID 1368538

IUPACN-(3-bromo-4-oxonaphthalen-1-ylidene)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N=C2C=C(Br)C(=O)c3ccccc32)cc1
InChIInChI=1S/C17H12BrNO4S/c1-23-11-6-8-12(9-7-11)24(21,22)19-16-10-15(18)17(20)14-5-3-2-4-13(14)16/h2-10H,1H3
InChIKeyKGJZEAZRZMNWND-UHFFFAOYSA-N
MW406.26 g/mol
LogP3.35
Rot. Bonds3

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

N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-methoxybenzenesulfonamide (PubChem CID 1368538) has the molecular formula C17H12BrNO4S and a molecular weight of 406.26 g/mol. Its IUPAC name is N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-4-oxonaphthalen-1-ylidene)-4-methoxybenzenesulfonamide
PubChem CID1368538
Molecular FormulaC17H12BrNO4S
Molecular Weight406.26 g/mol
Exact Mass404.97
IUPAC NameN-(3-bromo-4-oxonaphthalen-1-ylidene)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N=C2C=C(Br)C(=O)c3ccccc32)cc1
InChIInChI=1S/C17H12BrNO4S/c1-23-11-6-8-12(9-7-11)24(21,22)19-16-10-15(18)17(20)14-5-3-2-4-13(14)16/h2-10H,1H3
InChIKeyKGJZEAZRZMNWND-UHFFFAOYSA-N
XLogP3.35
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(10-Oxoanthracen-9-ylidene)amino] 4-methoxybenzenesulfonate
CID 46855321
(NE)-4-methoxy-N-[4-oxidanylidene-3-(phenylsulfonylamino)naphthalen-1-ylidene]benzenesulfonamide
CID 17749659
4-methoxy-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide
CID 754023
p-ethoxyphenyl(oxo)[(E)-4-oxo-1,4-dihydro-1-naphthylideneamino]-lambda-sulfaniumolate
CID 5202306
N-[3-(benzenesulfonamido)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 1181505
N-(3-bromo-4-oxo-1(4H)-naphthalenylidene)-4-methoxybenzenesulfonamide
CID 9566526
4-methoxy-N-[3-(4-methylphenyl)sulfanyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 4050408
(NZ)-N-(3-chloro-4-oxonaphthalen-1-ylidene)-4-ethoxybenzenesulfonamide
CID 5450101
N-[(1Z)-3-Bromo-4-oxo-1,4-dihydronaphthalen-1-ylidene]-4-ethoxybenzene-1-sulfonamide
CID 6050045
(E)-4-ethoxy-N-(4-oxonaphthalen-1(4H)-ylidene)benzenesulfonamide
CID 9611934
(NZ)-4-methoxy-N-(4-oxonaphthalen-1-ylidene)benzenesulfonamide
CID 5400961
(4Z)-4-(4-methoxyphenyl)sulfanyliminonaphthalen-1-one
CID 153353771

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-methoxybenzenesulfonamide?
The IUPAC name of N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-methoxybenzenesulfonamide (CID 1368538) is N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N=C2C=C(Br)C(=O)c3ccccc32)cc1.
What is the InChIKey of N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-methoxybenzenesulfonamide?
The InChIKey is KGJZEAZRZMNWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO4S/c1-23-11-6-8-12(9-7-11)24(21,22)19-16-10-15(18)17(20)14-5-3-2-4-13(14)16/h2-10H,1H3.
What are the key properties of N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-methoxybenzenesulfonamide?
N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-methoxybenzenesulfonamide has a molecular weight of 406.26 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-oxonaphthalen-1-ylidene)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 1368538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).