N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide

C21H11F4NO6S — CID 162659078

IUPACN-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)c(O)c2O
InChIInChI=1S/C21H11F4NO6S/c22-14-6-5-9(7-13(14)21(23,24)25)33(31,32)26-15-8-12-16(20(30)19(15)29)18(28)11-4-2-1-3-10(11)17(12)27/h1-8,26,29-30H
InChIKeyBCUAKYWNTIAODD-UHFFFAOYSA-N
MW481.38 g/mol
LogP3.83
Rot. Bonds3

About N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide

N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 162659078) has the molecular formula C21H11F4NO6S and a molecular weight of 481.38 g/mol. Its IUPAC name is N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
PubChem CID162659078
Molecular FormulaC21H11F4NO6S
Molecular Weight481.38 g/mol
Exact Mass481.02
IUPAC NameN-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)c(O)c2O
InChIInChI=1S/C21H11F4NO6S/c22-14-6-5-9(7-13(14)21(23,24)25)33(31,32)26-15-8-12-16(20(30)19(15)29)18(28)11-4-2-1-3-10(11)17(12)27/h1-8,26,29-30H
InChIKeyBCUAKYWNTIAODD-UHFFFAOYSA-N
XLogP3.83
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 53.83
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

N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluorobenzenesulfonamide
CID 165082965
4-(4-chlorophenyl)-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide
CID 162661456
2,4-dichloro-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide
CID 175227931
4-fluoro-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121149546
N-(4-chloro-2-fluorophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 60585547
[3-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl] methanesulfonate
CID 165052254
N-(2,4-difluoro-3-iodophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 156833350
3-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-methylbenzamide
CID 47073253
3-chloro-4-fluoro-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3809875
N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-hydroxy-3-(trifluoromethyl)benzenesulfonamide
CID 144778852
N-cyclohexyl-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 52746543
N-[2-(3,4-dihydropyridin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 148671075

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide (CID 162659078) is N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide is O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)c(O)c2O.
What is the InChIKey of N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BCUAKYWNTIAODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F4NO6S/c22-14-6-5-9(7-13(14)21(23,24)25)33(31,32)26-15-8-12-16(20(30)19(15)29)18(28)11-4-2-1-3-10(11)17(12)27/h1-8,26,29-30H.
What are the key properties of N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 481.38 g/mol, XLogP of 3.83, 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-fluoro-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 162659078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).