2-[5-(4-chlorophenyl)-2-(methanesulfonamido)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C23H25ClN2O5S — CID 123663695

IUPAC2-[5-(4-chlorophenyl)-2-(methanesulfonamido)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(NS(C)(=O)=O)ccc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H25ClN2O5S/c1-13-12-17-16(10-11-18(25-17)26-32(5,29)30)20(14-6-8-15(24)9-7-14)19(13)21(22(27)28)31-23(2,3)4/h6-12,21H,1-5H3,(H,25,26)(H,27,28)
InChIKeyCNPATPKLFXFQOY-UHFFFAOYSA-N
MW476.98 g/mol
LogP5.18
Rot. Bonds6

About 2-[5-(4-chlorophenyl)-2-(methanesulfonamido)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-(4-chlorophenyl)-2-(methanesulfonamido)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123663695) has the molecular formula C23H25ClN2O5S and a molecular weight of 476.98 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-2-(methanesulfonamido)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-2-(methanesulfonamido)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123663695
Molecular FormulaC23H25ClN2O5S
Molecular Weight476.98 g/mol
Exact Mass476.12
IUPAC Name2-[5-(4-chlorophenyl)-2-(methanesulfonamido)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(NS(C)(=O)=O)ccc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H25ClN2O5S/c1-13-12-17-16(10-11-18(25-17)26-32(5,29)30)20(14-6-8-15(24)9-7-14)19(13)21(22(27)28)31-23(2,3)4/h6-12,21H,1-5H3,(H,25,26)(H,27,28)
InChIKeyCNPATPKLFXFQOY-UHFFFAOYSA-N
XLogP5.18
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.98
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-chlorophenyl)-2-formyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 87083554
2-[5-(4-chlorophenyl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66631533
(2S)-2-[5-(4-chlorophenyl)-2-ethoxycarbonyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 56644639
2-[1-(4-chlorophenyl)-3-methyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 87279263
(1S)-1-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]ethane-1,2-diol;[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate;(2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 162266035
ethyl (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 123828277
sodium;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;hydroxide
CID 159937492
[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 66631480
2-[2,5-bis(4-chlorophenyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol
CID 66631066
[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 66631760
[2-[5-(4-chlorophenyl)-7-methyl-2-propan-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 66631762
[(2R)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 66631401

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-2-(methanesulfonamido)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-(4-chlorophenyl)-2-(methanesulfonamido)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123663695) is 2-[5-(4-chlorophenyl)-2-(methanesulfonamido)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-2-(methanesulfonamido)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-(4-chlorophenyl)-2-(methanesulfonamido)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(NS(C)(=O)=O)ccc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[5-(4-chlorophenyl)-2-(methanesulfonamido)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CNPATPKLFXFQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5S/c1-13-12-17-16(10-11-18(25-17)26-32(5,29)30)20(14-6-8-15(24)9-7-14)19(13)21(22(27)28)31-23(2,3)4/h6-12,21H,1-5H3,(H,25,26)(H,27,28).
What are the key properties of 2-[5-(4-chlorophenyl)-2-(methanesulfonamido)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-(4-chlorophenyl)-2-(methanesulfonamido)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 476.98 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-2-(methanesulfonamido)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123663695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).