N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2-methylpropyl]-4-fluorobenzenesulfonamide

C20H18FNO6S — CID 44570925

IUPACN-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2-methylpropyl]-4-fluorobenzenesulfonamide
SMILESCC(C)C(NS(=O)(=O)c1ccc(F)cc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C20H18FNO6S/c1-10(2)19(22-29(27,28)12-5-3-11(21)4-6-12)13-9-16(25)17-14(23)7-8-15(24)18(17)20(13)26/h3-10,19,22-24H,1-2H3
InChIKeyXAPLLSJWCYNZEZ-UHFFFAOYSA-N
MW419.43 g/mol
LogP2.55
Rot. Bonds5

About N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2-methylpropyl]-4-fluorobenzenesulfonamide

N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2-methylpropyl]-4-fluorobenzenesulfonamide (PubChem CID 44570925) has the molecular formula C20H18FNO6S and a molecular weight of 419.43 g/mol. Its IUPAC name is N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2-methylpropyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2-methylpropyl]-4-fluorobenzenesulfonamide
PubChem CID44570925
Molecular FormulaC20H18FNO6S
Molecular Weight419.43 g/mol
Exact Mass419.08
IUPAC NameN-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2-methylpropyl]-4-fluorobenzenesulfonamide
SMILESCC(C)C(NS(=O)(=O)c1ccc(F)cc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C20H18FNO6S/c1-10(2)19(22-29(27,28)12-5-3-11(21)4-6-12)13-9-16(25)17-14(23)7-8-15(24)18(17)20(13)26/h3-10,19,22-24H,1-2H3
InChIKeyXAPLLSJWCYNZEZ-UHFFFAOYSA-N
XLogP2.55
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.55
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

4-bromo-N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)ethyl]benzenesulfonamide
CID 44571094
4-acetyl-N-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]benzenesulfonamide
CID 26544292
4-[(dimethylamino)methyl]-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]benzenesulfonamide
CID 99796852
(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-(4-sulfamoylphenyl)propanamide
CID 124549106
N-[1-(4-fluorophenyl)-2-methylpropyl]methanesulfonamide
CID 47121983
5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol
CID 146295223
3-fluoro-4-hydroxy-N-propan-2-ylbenzenesulfonamide
CID 138059785
4-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]benzenesulfonamide
CID 61060131
4-fluoro-N-(2-hydroxy-2,4-dimethylhexan-3-yl)benzenesulfonamide
CID 21078753
N-(1-bromo-4-methylpentan-3-yl)-4-fluorobenzenesulfonamide
CID 106356294
N-[1-(4-fluorophenyl)-2-methylpropyl]-4-methylsulfonylbenzamide
CID 46828347
3-[1-[(4-fluorophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 51249256

Frequently Asked Questions

What is the IUPAC name of N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2-methylpropyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2-methylpropyl]-4-fluorobenzenesulfonamide (CID 44570925) is N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2-methylpropyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2-methylpropyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2-methylpropyl]-4-fluorobenzenesulfonamide is CC(C)C(NS(=O)(=O)c1ccc(F)cc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O.
What is the InChIKey of N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2-methylpropyl]-4-fluorobenzenesulfonamide?
The InChIKey is XAPLLSJWCYNZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO6S/c1-10(2)19(22-29(27,28)12-5-3-11(21)4-6-12)13-9-16(25)17-14(23)7-8-15(24)18(17)20(13)26/h3-10,19,22-24H,1-2H3.
What are the key properties of N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2-methylpropyl]-4-fluorobenzenesulfonamide?
N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2-methylpropyl]-4-fluorobenzenesulfonamide has a molecular weight of 419.43 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2-methylpropyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 44570925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).