8-chloro-3-methyl-4-[3-(4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]quinoline

C26H23ClN2O3S — CID 68876274

IUPAC8-chloro-3-methyl-4-[3-(4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]quinoline
SMILESCc1cnc2c(Cl)cccc2c1-c1cccc(Oc2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C26H23ClN2O3S/c1-18-17-28-26-23(8-5-9-24(26)27)25(18)19-6-4-7-21(16-19)32-20-10-12-22(13-11-20)33(30,31)29-14-2-3-15-29/h4-13,16-17H,2-3,14-15H2,1H3
InChIKeyKGGYGANOYITZMY-UHFFFAOYSA-N
MW479.00 g/mol
LogP6.44
Rot. Bonds5

About 8-chloro-3-methyl-4-[3-(4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]quinoline

8-chloro-3-methyl-4-[3-(4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]quinoline (PubChem CID 68876274) has the molecular formula C26H23ClN2O3S and a molecular weight of 479.00 g/mol. Its IUPAC name is 8-chloro-3-methyl-4-[3-(4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]quinoline.

Molecular Properties

Compound Name8-chloro-3-methyl-4-[3-(4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]quinoline
PubChem CID68876274
Molecular FormulaC26H23ClN2O3S
Molecular Weight479.00 g/mol
Exact Mass478.11
IUPAC Name8-chloro-3-methyl-4-[3-(4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]quinoline
SMILESCc1cnc2c(Cl)cccc2c1-c1cccc(Oc2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C26H23ClN2O3S/c1-18-17-28-26-23(8-5-9-24(26)27)25(18)19-6-4-7-21(16-19)32-20-10-12-22(13-11-20)33(30,31)29-14-2-3-15-29/h4-13,16-17H,2-3,14-15H2,1H3
InChIKeyKGGYGANOYITZMY-UHFFFAOYSA-N
XLogP6.44
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.00
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-chloro-3-methyl-4-[3-(3-piperazin-1-ylsulfonylphenoxy)phenyl]quinoline
CID 68877452
4-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]-N-propylbenzenesulfonamide
CID 68879368
3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]sulfonylpropan-1-ol
CID 68876391
3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 25100150
1-(4-phenoxyphenyl)sulfonylpiperidine
CID 779936
1-[4-(3-methylphenoxy)phenyl]sulfonyl-1,4-diazepane
CID 119963151
1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine
CID 4811299
1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine
CID 3655786
1-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylhexan-3-ol
CID 68877643
N-(2-methoxy-2-methylpropyl)-N-methyl-3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]benzenesulfonamide
CID 68878103
N-methyl-1-[4-(3-methylphenoxy)phenyl]sulfonylpiperidin-4-amine
CID 119979765
3-[3-(4-piperidin-1-ylsulfonylphenoxy)phenyl]-7-(trifluoromethyl)-1-[(2,4,6-trifluorophenyl)methyl]indazole
CID 87239242

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-methyl-4-[3-(4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]quinoline?
The IUPAC name of 8-chloro-3-methyl-4-[3-(4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]quinoline (CID 68876274) is 8-chloro-3-methyl-4-[3-(4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]quinoline.
What is the SMILES notation for 8-chloro-3-methyl-4-[3-(4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]quinoline?
The canonical SMILES for 8-chloro-3-methyl-4-[3-(4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]quinoline is Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2ccc(S(=O)(=O)N3CCCC3)cc2)c1.
What is the InChIKey of 8-chloro-3-methyl-4-[3-(4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]quinoline?
The InChIKey is KGGYGANOYITZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3S/c1-18-17-28-26-23(8-5-9-24(26)27)25(18)19-6-4-7-21(16-19)32-20-10-12-22(13-11-20)33(30,31)29-14-2-3-15-29/h4-13,16-17H,2-3,14-15H2,1H3.
What are the key properties of 8-chloro-3-methyl-4-[3-(4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]quinoline?
8-chloro-3-methyl-4-[3-(4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]quinoline has a molecular weight of 479.00 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-methyl-4-[3-(4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]quinoline is sourced from PubChem (CID 68876274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).