6-[[3-hydroxy-5-(3-oxobutyl)phenyl]methyl]-5,8-dioxonaphthalene-1-sulfonamide

C21H19NO6S — CID 158262779

IUPAC6-[[3-hydroxy-5-(3-oxobutyl)phenyl]methyl]-5,8-dioxonaphthalene-1-sulfonamide
SMILESCC(=O)CCc1cc(O)cc(CC2=CC(=O)c3c(cccc3S(N)(=O)=O)C2=O)c1
InChIInChI=1S/C21H19NO6S/c1-12(23)5-6-13-7-14(10-16(24)9-13)8-15-11-18(25)20-17(21(15)26)3-2-4-19(20)29(22,27)28/h2-4,7,9-11,24H,5-6,8H2,1H3,(H2,22,27,28)
InChIKeyQKCRZJSJNGZTCD-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.11
Rot. Bonds6

About 6-[[3-hydroxy-5-(3-oxobutyl)phenyl]methyl]-5,8-dioxonaphthalene-1-sulfonamide

6-[[3-hydroxy-5-(3-oxobutyl)phenyl]methyl]-5,8-dioxonaphthalene-1-sulfonamide (PubChem CID 158262779) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is 6-[[3-hydroxy-5-(3-oxobutyl)phenyl]methyl]-5,8-dioxonaphthalene-1-sulfonamide.

Molecular Properties

Compound Name6-[[3-hydroxy-5-(3-oxobutyl)phenyl]methyl]-5,8-dioxonaphthalene-1-sulfonamide
PubChem CID158262779
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name6-[[3-hydroxy-5-(3-oxobutyl)phenyl]methyl]-5,8-dioxonaphthalene-1-sulfonamide
SMILESCC(=O)CCc1cc(O)cc(CC2=CC(=O)c3c(cccc3S(N)(=O)=O)C2=O)c1
InChIInChI=1S/C21H19NO6S/c1-12(23)5-6-13-7-14(10-16(24)9-13)8-15-11-18(25)20-17(21(15)26)3-2-4-19(20)29(22,27)28/h2-4,7,9-11,24H,5-6,8H2,1H3,(H2,22,27,28)
InChIKeyQKCRZJSJNGZTCD-UHFFFAOYSA-N
XLogP2.11
TPSA131.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Lll-12
CID 46911017
5-hydroxy-N-methyl-9,10-dioxoanthracene-1-sulfonamide
CID 72725646
1-Hydroxyanthraquinone-5-sulfonic acid
CID 152630
5-(4-Fluorobenzoyl)-6-hydroxy-2-naphthalenesulfonamide
CID 22125720
5-(2-Fluorobenzoyl)-6-hydroxynaphthalene-2-sulfonamide
CID 22125725
4-[2-[3-Hydroxy-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide
CID 162258266
6-Methyl-5,8-dioxo-7-[[3-(trifluoromethoxy)phenyl]methyl]naphthalene-1-sulfonamide
CID 175366101
1-Anthracenesulfonic acid, 5-hydroxy-9,10-dihydro-9,10-dioxo-, sodium salt
CID 23688069
2-Hydroxy-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide
CID 158971715
4-Hydroxy-1-anthraquinonesulfonylchloride
CID 625497
9,10-Dihydro-4-hydroxy-9,10-dioxo-1-anthracenesulfonic acid
CID 12622705
2-(4-Hydroxy-2,5-dimethylbenzoyl)benzenesulfonic acid
CID 18949685

Frequently Asked Questions

What is the IUPAC name of 6-[[3-hydroxy-5-(3-oxobutyl)phenyl]methyl]-5,8-dioxonaphthalene-1-sulfonamide?
The IUPAC name of 6-[[3-hydroxy-5-(3-oxobutyl)phenyl]methyl]-5,8-dioxonaphthalene-1-sulfonamide (CID 158262779) is 6-[[3-hydroxy-5-(3-oxobutyl)phenyl]methyl]-5,8-dioxonaphthalene-1-sulfonamide.
What is the SMILES notation for 6-[[3-hydroxy-5-(3-oxobutyl)phenyl]methyl]-5,8-dioxonaphthalene-1-sulfonamide?
The canonical SMILES for 6-[[3-hydroxy-5-(3-oxobutyl)phenyl]methyl]-5,8-dioxonaphthalene-1-sulfonamide is CC(=O)CCc1cc(O)cc(CC2=CC(=O)c3c(cccc3S(N)(=O)=O)C2=O)c1.
What is the InChIKey of 6-[[3-hydroxy-5-(3-oxobutyl)phenyl]methyl]-5,8-dioxonaphthalene-1-sulfonamide?
The InChIKey is QKCRZJSJNGZTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-12(23)5-6-13-7-14(10-16(24)9-13)8-15-11-18(25)20-17(21(15)26)3-2-4-19(20)29(22,27)28/h2-4,7,9-11,24H,5-6,8H2,1H3,(H2,22,27,28).
What are the key properties of 6-[[3-hydroxy-5-(3-oxobutyl)phenyl]methyl]-5,8-dioxonaphthalene-1-sulfonamide?
6-[[3-hydroxy-5-(3-oxobutyl)phenyl]methyl]-5,8-dioxonaphthalene-1-sulfonamide has a molecular weight of 413.45 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-hydroxy-5-(3-oxobutyl)phenyl]methyl]-5,8-dioxonaphthalene-1-sulfonamide is sourced from PubChem (CID 158262779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).