N-[7-[[2-(dimethylaminoperoxysulfanyl)-4-fluorophenyl]methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

C22H23FN4O6S2 — CID 91347395

IUPACN-[7-[[2-(dimethylaminoperoxysulfanyl)-4-fluorophenyl]methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(C)OOSc1cc(F)ccc1Cn1cc2c(N(C)S(C)(=O)=O)c3cccnc3c(O)c2c1O
InChIInChI=1S/C22H23FN4O6S2/c1-25(2)32-33-34-17-10-14(23)8-7-13(17)11-27-12-16-18(22(27)29)21(28)19-15(6-5-9-24-19)20(16)26(3)35(4,30)31/h5-10,12,28-29H,11H2,1-4H3
InChIKeyOCLNKOIVJVLKQL-UHFFFAOYSA-N
MW522.58 g/mol
LogP3.62
Rot. Bonds8

About N-[7-[[2-(dimethylaminoperoxysulfanyl)-4-fluorophenyl]methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

N-[7-[[2-(dimethylaminoperoxysulfanyl)-4-fluorophenyl]methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 91347395) has the molecular formula C22H23FN4O6S2 and a molecular weight of 522.58 g/mol. Its IUPAC name is N-[7-[[2-(dimethylaminoperoxysulfanyl)-4-fluorophenyl]methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[7-[[2-(dimethylaminoperoxysulfanyl)-4-fluorophenyl]methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID91347395
Molecular FormulaC22H23FN4O6S2
Molecular Weight522.58 g/mol
Exact Mass522.10
IUPAC NameN-[7-[[2-(dimethylaminoperoxysulfanyl)-4-fluorophenyl]methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(C)OOSc1cc(F)ccc1Cn1cc2c(N(C)S(C)(=O)=O)c3cccnc3c(O)c2c1O
InChIInChI=1S/C22H23FN4O6S2/c1-25(2)32-33-34-17-10-14(23)8-7-13(17)11-27-12-16-18(22(27)29)21(28)19-15(6-5-9-24-19)20(16)26(3)35(4,30)31/h5-10,12,28-29H,11H2,1-4H3
InChIKeyOCLNKOIVJVLKQL-UHFFFAOYSA-N
XLogP3.62
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-5-fluorophenyl]acetamide
CID 91151367
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91518317
N-[8,9-dihydroxy-7-[(2,4,6-trifluorophenyl)methyl]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90857651
N-[7-[(2,6-difluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91244435
N-(7-benzyl-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide
CID 91310633
N-[7-[(3,5-dichlorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91202597
N-[7-[(3-chlorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90869224
5-fluoro-2-[[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide
CID 91064326
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylpyridine-2-sulfonamide
CID 91064964
5-fluoro-2-[[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide
CID 91330726
7-[(4-fluorophenyl)methyl]-5-[methyl-[methyl(pyridin-4-ylmethyl)sulfamoyl]amino]pyrrolo[3,4-g]quinoline-8,9-diol
CID 90940962
7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(pyridin-4-ylmethylsulfamoyl)amino]pyrrolo[3,4-g]quinoline
CID 91100083

Frequently Asked Questions

What is the IUPAC name of N-[7-[[2-(dimethylaminoperoxysulfanyl)-4-fluorophenyl]methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[7-[[2-(dimethylaminoperoxysulfanyl)-4-fluorophenyl]methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 91347395) is N-[7-[[2-(dimethylaminoperoxysulfanyl)-4-fluorophenyl]methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[7-[[2-(dimethylaminoperoxysulfanyl)-4-fluorophenyl]methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[7-[[2-(dimethylaminoperoxysulfanyl)-4-fluorophenyl]methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is CN(C)OOSc1cc(F)ccc1Cn1cc2c(N(C)S(C)(=O)=O)c3cccnc3c(O)c2c1O.
What is the InChIKey of N-[7-[[2-(dimethylaminoperoxysulfanyl)-4-fluorophenyl]methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is OCLNKOIVJVLKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O6S2/c1-25(2)32-33-34-17-10-14(23)8-7-13(17)11-27-12-16-18(22(27)29)21(28)19-15(6-5-9-24-19)20(16)26(3)35(4,30)31/h5-10,12,28-29H,11H2,1-4H3.
What are the key properties of N-[7-[[2-(dimethylaminoperoxysulfanyl)-4-fluorophenyl]methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[7-[[2-(dimethylaminoperoxysulfanyl)-4-fluorophenyl]methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 522.58 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[[2-(dimethylaminoperoxysulfanyl)-4-fluorophenyl]methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 91347395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).