4-bromo-N-(1,4-dioxonaphthalen-2-yl)benzenesulfonamide

C16H10BrNO4S — CID 56973478

IUPAC4-bromo-N-(1,4-dioxonaphthalen-2-yl)benzenesulfonamide
SMILESO=C1C=C(NS(=O)(=O)c2ccc(Br)cc2)C(=O)c2ccccc21
InChIInChI=1S/C16H10BrNO4S/c17-10-5-7-11(8-6-10)23(21,22)18-14-9-15(19)12-3-1-2-4-13(12)16(14)20/h1-9,18H
InChIKeyLXCAXJJUYAWUQJ-UHFFFAOYSA-N
MW392.23 g/mol
LogP2.69
Rot. Bonds3

About 4-bromo-N-(1,4-dioxonaphthalen-2-yl)benzenesulfonamide

4-bromo-N-(1,4-dioxonaphthalen-2-yl)benzenesulfonamide (PubChem CID 56973478) has the molecular formula C16H10BrNO4S and a molecular weight of 392.23 g/mol. Its IUPAC name is 4-bromo-N-(1,4-dioxonaphthalen-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(1,4-dioxonaphthalen-2-yl)benzenesulfonamide
PubChem CID56973478
Molecular FormulaC16H10BrNO4S
Molecular Weight392.23 g/mol
Exact Mass390.95
IUPAC Name4-bromo-N-(1,4-dioxonaphthalen-2-yl)benzenesulfonamide
SMILESO=C1C=C(NS(=O)(=O)c2ccc(Br)cc2)C(=O)c2ccccc21
InChIInChI=1S/C16H10BrNO4S/c17-10-5-7-11(8-6-10)23(21,22)18-14-9-15(19)12-3-1-2-4-13(12)16(14)20/h1-9,18H
InChIKeyLXCAXJJUYAWUQJ-UHFFFAOYSA-N
XLogP2.69
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,4-dioxo-1,4-dihydronaphthalen-2-yl)benzenesulfonamide
CID 247700
1-[3-[(4-Bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide
CID 3816676
4-bromo-N-[(2Z)-4-hydroxy-3-(3-methylpiperidin-1-yl)-1-oxonaphthalen-2(1H)-ylidene]benzenesulfonamide
CID 4419942
4-bromo-N-[(2Z)-4-hydroxy-3-(4-methylpiperidin-1-yl)-1-oxonaphthalen-2(1H)-ylidene]benzenesulfonamide
CID 5220152
4-bromo-N-[(2Z)-4-hydroxy-1-oxo-3-(piperidin-1-yl)naphthalen-2(1H)-ylidene]benzenesulfonamide
CID 4351179
4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 5220114
(3Z)-3-[(2-bromophenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one
CID 145982359
(3Z)-3-[(4-bromophenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one
CID 145983428
(3Z)-3-[(3-bromophenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one
CID 145990471
4-bromo-N-(3-(4-methylpiperazin-1-yl)-1,4-dioxo-1,4-dihydronaphthalen-2-yl)benzenesulfonamide
CID 3349693
4-bromo-N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide
CID 56642993
4-bromo-N-[1,4-dioxo-3-(prop-2-enylamino)naphthalen-2-yl]benzenesulfonamide
CID 56928023

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,4-dioxonaphthalen-2-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(1,4-dioxonaphthalen-2-yl)benzenesulfonamide (CID 56973478) is 4-bromo-N-(1,4-dioxonaphthalen-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(1,4-dioxonaphthalen-2-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(1,4-dioxonaphthalen-2-yl)benzenesulfonamide is O=C1C=C(NS(=O)(=O)c2ccc(Br)cc2)C(=O)c2ccccc21.
What is the InChIKey of 4-bromo-N-(1,4-dioxonaphthalen-2-yl)benzenesulfonamide?
The InChIKey is LXCAXJJUYAWUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO4S/c17-10-5-7-11(8-6-10)23(21,22)18-14-9-15(19)12-3-1-2-4-13(12)16(14)20/h1-9,18H.
What are the key properties of 4-bromo-N-(1,4-dioxonaphthalen-2-yl)benzenesulfonamide?
4-bromo-N-(1,4-dioxonaphthalen-2-yl)benzenesulfonamide has a molecular weight of 392.23 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,4-dioxonaphthalen-2-yl)benzenesulfonamide is sourced from PubChem (CID 56973478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).