N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluorobenzenesulfonamide

C20H12FNO6S — CID 165082965

IUPACN-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluorobenzenesulfonamide
SMILESO=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(F)cc1)c(O)c2O
InChIInChI=1S/C20H12FNO6S/c21-10-5-7-11(8-6-10)29(27,28)22-15-9-14-16(20(26)19(15)25)18(24)13-4-2-1-3-12(13)17(14)23/h1-9,22,25-26H
InChIKeyVKRSEEFFCJGXRS-UHFFFAOYSA-N
MW413.38 g/mol
LogP2.81
Rot. Bonds3

About N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluorobenzenesulfonamide

N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluorobenzenesulfonamide (PubChem CID 165082965) has the molecular formula C20H12FNO6S and a molecular weight of 413.38 g/mol. Its IUPAC name is N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluorobenzenesulfonamide
PubChem CID165082965
Molecular FormulaC20H12FNO6S
Molecular Weight413.38 g/mol
Exact Mass413.04
IUPAC NameN-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluorobenzenesulfonamide
SMILESO=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(F)cc1)c(O)c2O
InChIInChI=1S/C20H12FNO6S/c21-10-5-7-11(8-6-10)29(27,28)22-15-9-14-16(20(26)19(15)25)18(24)13-4-2-1-3-12(13)17(14)23/h1-9,22,25-26H
InChIKeyVKRSEEFFCJGXRS-UHFFFAOYSA-N
XLogP2.81
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide
CID 162661456
N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 162659078
2,4-dichloro-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide
CID 175227931
[3-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl] methanesulfonate
CID 165052254
N-[2-(difluoromethoxy)phenyl]-4-fluorobenzenesulfonamide
CID 7950025
N-[2-(benzenesulfonamido)-4-fluorophenyl]benzenesulfonamide
CID 70139608
trisodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate
CID 20846367
5-fluoro-2-[(4-fluorophenyl)sulfonylamino]benzenecarbothioamide
CID 82683778
N-(2-bromophenyl)-4-fluorobenzenesulfonamide
CID 835592
3-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]phenyl]benzamide
CID 78805836
N-(4-amino-9,10-dioxo-3-phenylsulfanylanthracen-2-yl)-4-ethylbenzenesulfonamide
CID 67903591
N-(3-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 2332033

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluorobenzenesulfonamide (CID 165082965) is N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluorobenzenesulfonamide is O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(F)cc1)c(O)c2O.
What is the InChIKey of N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluorobenzenesulfonamide?
The InChIKey is VKRSEEFFCJGXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FNO6S/c21-10-5-7-11(8-6-10)29(27,28)22-15-9-14-16(20(26)19(15)25)18(24)13-4-2-1-3-12(13)17(14)23/h1-9,22,25-26H.
What are the key properties of N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluorobenzenesulfonamide?
N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluorobenzenesulfonamide has a molecular weight of 413.38 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 165082965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).