4-bromo-N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)ethyl]benzenesulfonamide

C18H14BrNO6S — CID 44571094

IUPAC4-bromo-N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Br)cc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C18H14BrNO6S/c1-9(20-27(25,26)11-4-2-10(19)3-5-11)12-8-15(23)16-13(21)6-7-14(22)17(16)18(12)24/h2-9,20-22H,1H3
InChIKeyXXGQHFNSUZESDR-UHFFFAOYSA-N
MW452.28 g/mol
LogP2.53
Rot. Bonds4

About 4-bromo-N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)ethyl]benzenesulfonamide

4-bromo-N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)ethyl]benzenesulfonamide (PubChem CID 44571094) has the molecular formula C18H14BrNO6S and a molecular weight of 452.28 g/mol. Its IUPAC name is 4-bromo-N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)ethyl]benzenesulfonamide
PubChem CID44571094
Molecular FormulaC18H14BrNO6S
Molecular Weight452.28 g/mol
Exact Mass450.97
IUPAC Name4-bromo-N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Br)cc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C18H14BrNO6S/c1-9(20-27(25,26)11-4-2-10(19)3-5-11)12-8-15(23)16-13(21)6-7-14(22)17(16)18(12)24/h2-9,20-22H,1H3
InChIKeyXXGQHFNSUZESDR-UHFFFAOYSA-N
XLogP2.53
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.28
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2-methylpropyl]-4-fluorobenzenesulfonamide
CID 44570925
4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 133165405
4-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]benzenesulfonamide
CID 7937746
4-bromo-N-[1-(4-butan-2-ylphenyl)ethyl]benzenesulfonamide
CID 22204714
4-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 26944548
4-bromo-N-[1-(2,6-difluorophenyl)ethyl]benzenesulfonamide
CID 61067105
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-methylpropanamide
CID 41330953
4-bromo-N-(1-thiophen-3-ylethyl)benzenesulfonamide
CID 62844441
4-bromo-N-[(1R)-1-[2-(difluoromethoxy)phenyl]ethyl]benzenesulfonamide
CID 35403599
4-bromo-N-[(1R)-1-cyclopropylethyl]benzenesulfonamide
CID 8816866
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(3,5-dimethylphenyl)propanamide
CID 41373401

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)ethyl]benzenesulfonamide (CID 44571094) is 4-bromo-N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1ccc(Br)cc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O.
What is the InChIKey of 4-bromo-N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)ethyl]benzenesulfonamide?
The InChIKey is XXGQHFNSUZESDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO6S/c1-9(20-27(25,26)11-4-2-10(19)3-5-11)12-8-15(23)16-13(21)6-7-14(22)17(16)18(12)24/h2-9,20-22H,1H3.
What are the key properties of 4-bromo-N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)ethyl]benzenesulfonamide?
4-bromo-N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)ethyl]benzenesulfonamide has a molecular weight of 452.28 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 44571094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).