8-[(2,6-dichloro-3-pyrrolidin-1-ylsulfonylphenyl)methoxy]-2,4-dimethylquinoline

C22H22Cl2N2O3S — CID 141160203

IUPAC8-[(2,6-dichloro-3-pyrrolidin-1-ylsulfonylphenyl)methoxy]-2,4-dimethylquinoline
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCCC4)c3Cl)c2n1
InChIInChI=1S/C22H22Cl2N2O3S/c1-14-12-15(2)25-22-16(14)6-5-7-19(22)29-13-17-18(23)8-9-20(21(17)24)30(27,28)26-10-3-4-11-26/h5-9,12H,3-4,10-11,13H2,1-2H3
InChIKeyKFOYNHMEMWQYTP-UHFFFAOYSA-N
MW465.40 g/mol
LogP5.52
Rot. Bonds5

About 8-[(2,6-dichloro-3-pyrrolidin-1-ylsulfonylphenyl)methoxy]-2,4-dimethylquinoline

8-[(2,6-dichloro-3-pyrrolidin-1-ylsulfonylphenyl)methoxy]-2,4-dimethylquinoline (PubChem CID 141160203) has the molecular formula C22H22Cl2N2O3S and a molecular weight of 465.40 g/mol. Its IUPAC name is 8-[(2,6-dichloro-3-pyrrolidin-1-ylsulfonylphenyl)methoxy]-2,4-dimethylquinoline.

Molecular Properties

Compound Name8-[(2,6-dichloro-3-pyrrolidin-1-ylsulfonylphenyl)methoxy]-2,4-dimethylquinoline
PubChem CID141160203
Molecular FormulaC22H22Cl2N2O3S
Molecular Weight465.40 g/mol
Exact Mass464.07
IUPAC Name8-[(2,6-dichloro-3-pyrrolidin-1-ylsulfonylphenyl)methoxy]-2,4-dimethylquinoline
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCCC4)c3Cl)c2n1
InChIInChI=1S/C22H22Cl2N2O3S/c1-14-12-15(2)25-22-16(14)6-5-7-19(22)29-13-17-18(23)8-9-20(21(17)24)30(27,28)26-10-3-4-11-26/h5-9,12H,3-4,10-11,13H2,1-2H3
InChIKeyKFOYNHMEMWQYTP-UHFFFAOYSA-N
XLogP5.52
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.40
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonic acid
CID 87616267
(2S,4R)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 15380618
4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile
CID 18782265
[(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 162657870
[[amino-[4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]sulfonylphenyl]methylidene]amino] acetate
CID 57214046
[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 67587635
methyl 3-[[[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]benzenecarboximidothioate
CID 11104348
N-[2-(4-carbamimidoylphenyl)ethyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
CID 18782249
N-[4-[4-(5-aminopentanoyl)piperazine-1-carbonyl]oxan-4-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
CID 57396534
N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
CID 68970066
4-[3-[4-[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzenecarboximidamide
CID 54220995
N-[(4-carbamothioylphenyl)methyl]-1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylmethyl]pyrrolidine-2-carboxamide
CID 57111644

Frequently Asked Questions

What is the IUPAC name of 8-[(2,6-dichloro-3-pyrrolidin-1-ylsulfonylphenyl)methoxy]-2,4-dimethylquinoline?
The IUPAC name of 8-[(2,6-dichloro-3-pyrrolidin-1-ylsulfonylphenyl)methoxy]-2,4-dimethylquinoline (CID 141160203) is 8-[(2,6-dichloro-3-pyrrolidin-1-ylsulfonylphenyl)methoxy]-2,4-dimethylquinoline.
What is the SMILES notation for 8-[(2,6-dichloro-3-pyrrolidin-1-ylsulfonylphenyl)methoxy]-2,4-dimethylquinoline?
The canonical SMILES for 8-[(2,6-dichloro-3-pyrrolidin-1-ylsulfonylphenyl)methoxy]-2,4-dimethylquinoline is Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCCC4)c3Cl)c2n1.
What is the InChIKey of 8-[(2,6-dichloro-3-pyrrolidin-1-ylsulfonylphenyl)methoxy]-2,4-dimethylquinoline?
The InChIKey is KFOYNHMEMWQYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O3S/c1-14-12-15(2)25-22-16(14)6-5-7-19(22)29-13-17-18(23)8-9-20(21(17)24)30(27,28)26-10-3-4-11-26/h5-9,12H,3-4,10-11,13H2,1-2H3.
What are the key properties of 8-[(2,6-dichloro-3-pyrrolidin-1-ylsulfonylphenyl)methoxy]-2,4-dimethylquinoline?
8-[(2,6-dichloro-3-pyrrolidin-1-ylsulfonylphenyl)methoxy]-2,4-dimethylquinoline has a molecular weight of 465.40 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,6-dichloro-3-pyrrolidin-1-ylsulfonylphenyl)methoxy]-2,4-dimethylquinoline is sourced from PubChem (CID 141160203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).