4-bromo-N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide

C22H14BrNO4S — CID 56642993

IUPAC4-bromo-N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C22H14BrNO4S/c23-15-10-12-16(13-11-15)29(27,28)24-20-19(14-6-2-1-3-7-14)21(25)17-8-4-5-9-18(17)22(20)26/h1-13,24H
InChIKeyMZWMALPGBVYUTB-UHFFFAOYSA-N
MW468.33 g/mol
LogP4.22
Rot. Bonds4

About 4-bromo-N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide

4-bromo-N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide (PubChem CID 56642993) has the molecular formula C22H14BrNO4S and a molecular weight of 468.33 g/mol. Its IUPAC name is 4-bromo-N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide
PubChem CID56642993
Molecular FormulaC22H14BrNO4S
Molecular Weight468.33 g/mol
Exact Mass466.98
IUPAC Name4-bromo-N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C22H14BrNO4S/c23-15-10-12-16(13-11-15)29(27,28)24-20-19(14-6-2-1-3-7-14)21(25)17-8-4-5-9-18(17)22(20)26/h1-13,24H
InChIKeyMZWMALPGBVYUTB-UHFFFAOYSA-N
XLogP4.22
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 54.22
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
N-[3-(3-formylphenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 52934278
N-[3-(4-formylphenyl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 90656648
4-bromo-N-(1,4-dioxonaphthalen-2-yl)benzenesulfonamide
CID 56973478
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-(prop-2-enylamino)naphthalen-2-yl]benzenesulfonamide
CID 56928023
4-bromo-N-(1,4-dioxo-3-thiomorpholin-4-ylnaphthalen-2-yl)benzenesulfonamide
CID 56928033

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide (CID 56642993) is 4-bromo-N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide is O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(c2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of 4-bromo-N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide?
The InChIKey is MZWMALPGBVYUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrNO4S/c23-15-10-12-16(13-11-15)29(27,28)24-20-19(14-6-2-1-3-7-14)21(25)17-8-4-5-9-18(17)22(20)26/h1-13,24H.
What are the key properties of 4-bromo-N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide?
4-bromo-N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide has a molecular weight of 468.33 g/mol, XLogP of 4.22, 4 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-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide is sourced from PubChem (CID 56642993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).