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

C20H18ClN3O4S — CID 90869224

IUPACN-[7-[(3-chlorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2cccnc2c(O)c2c(O)n(Cc3cccc(Cl)c3)cc12)S(C)(=O)=O
InChIInChI=1S/C20H18ClN3O4S/c1-23(29(2,27)28)18-14-7-4-8-22-17(14)19(25)16-15(18)11-24(20(16)26)10-12-5-3-6-13(21)9-12/h3-9,11,25-26H,10H2,1-2H3
InChIKeyVRRMARUBFMIVPN-UHFFFAOYSA-N
MW431.90 g/mol
LogP3.70
Rot. Bonds4

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

N-[7-[(3-chlorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 90869224) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is N-[7-[(3-chlorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[7-[(3-chlorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID90869224
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC NameN-[7-[(3-chlorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2cccnc2c(O)c2c(O)n(Cc3cccc(Cl)c3)cc12)S(C)(=O)=O
InChIInChI=1S/C20H18ClN3O4S/c1-23(29(2,27)28)18-14-7-4-8-22-17(14)19(25)16-15(18)11-24(20(16)26)10-12-5-3-6-13(21)9-12/h3-9,11,25-26H,10H2,1-2H3
InChIKeyVRRMARUBFMIVPN-UHFFFAOYSA-N
XLogP3.70
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[7-[(3,5-dichlorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91202597
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-[(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
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-3-imidazol-1-yl-N-methylpropane-1-sulfonamide
CID 91388467
N-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-chlorophenyl]methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91341667
[7-[(4-fluorophenyl)methyl]-8-hydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-9-yl]oxymethyl pentan-3-yl carbonate
CID 90950123
N-[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-[(2,4,6-trifluorophenyl)methyl]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90963207
7-[(4-fluorophenyl)methyl]-5-methoxypyrrolo[3,4-g]quinoline-8,9-diol
CID 91489906

Frequently Asked Questions

What is the IUPAC name of N-[7-[(3-chlorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[7-[(3-chlorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 90869224) is N-[7-[(3-chlorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[7-[(3-chlorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[7-[(3-chlorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is CN(c1c2cccnc2c(O)c2c(O)n(Cc3cccc(Cl)c3)cc12)S(C)(=O)=O.
What is the InChIKey of N-[7-[(3-chlorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is VRRMARUBFMIVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-23(29(2,27)28)18-14-7-4-8-22-17(14)19(25)16-15(18)11-24(20(16)26)10-12-5-3-6-13(21)9-12/h3-9,11,25-26H,10H2,1-2H3.
What are the key properties of N-[7-[(3-chlorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[7-[(3-chlorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 431.90 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(3-chlorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 90869224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).