N-[7-[(2,6-difluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

C20H17F2N3O4S — CID 91244435

IUPACN-[7-[(2,6-difluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2cccnc2c(O)c2c(O)n(Cc3c(F)cccc3F)cc12)S(C)(=O)=O
InChIInChI=1S/C20H17F2N3O4S/c1-24(30(2,28)29)18-11-5-4-8-23-17(11)19(26)16-13(18)10-25(20(16)27)9-12-14(21)6-3-7-15(12)22/h3-8,10,26-27H,9H2,1-2H3
InChIKeyXICRFTYTSGXZMU-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.32
Rot. Bonds4

About N-[7-[(2,6-difluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

N-[7-[(2,6-difluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 91244435) has the molecular formula C20H17F2N3O4S and a molecular weight of 433.44 g/mol. Its IUPAC name is N-[7-[(2,6-difluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[7-[(2,6-difluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID91244435
Molecular FormulaC20H17F2N3O4S
Molecular Weight433.44 g/mol
Exact Mass433.09
IUPAC NameN-[7-[(2,6-difluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2cccnc2c(O)c2c(O)n(Cc3c(F)cccc3F)cc12)S(C)(=O)=O
InChIInChI=1S/C20H17F2N3O4S/c1-24(30(2,28)29)18-11-5-4-8-23-17(11)19(26)16-13(18)10-25(20(16)27)9-12-14(21)6-3-7-15(12)22/h3-8,10,26-27H,9H2,1-2H3
InChIKeyXICRFTYTSGXZMU-UHFFFAOYSA-N
XLogP3.32
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[8,9-dihydroxy-7-[(2,4,6-trifluorophenyl)methyl]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90857651
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91518317
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
N-[2-[[8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-5-fluorophenyl]acetamide
CID 91151367
N-[7-[[2-(dimethylaminoperoxysulfanyl)-4-fluorophenyl]methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91347395
N-[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-[(2,4,6-trifluorophenyl)methyl]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90963207
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylpyridine-2-sulfonamide
CID 91064964
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
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methyl-4-propan-2-ylpiperazine-1-sulfonamide
CID 91085206

Frequently Asked Questions

What is the IUPAC name of N-[7-[(2,6-difluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[7-[(2,6-difluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 91244435) is N-[7-[(2,6-difluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[7-[(2,6-difluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[7-[(2,6-difluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is CN(c1c2cccnc2c(O)c2c(O)n(Cc3c(F)cccc3F)cc12)S(C)(=O)=O.
What is the InChIKey of N-[7-[(2,6-difluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is XICRFTYTSGXZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4S/c1-24(30(2,28)29)18-11-5-4-8-23-17(11)19(26)16-13(18)10-25(20(16)27)9-12-14(21)6-3-7-15(12)22/h3-8,10,26-27H,9H2,1-2H3.
What are the key properties of N-[7-[(2,6-difluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[7-[(2,6-difluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 433.44 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2,6-difluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 91244435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).