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

C26H24ClN3O3S — CID 68877452

IUPAC8-chloro-3-methyl-4-[3-(3-piperazin-1-ylsulfonylphenoxy)phenyl]quinoline
SMILESCc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)N3CCNCC3)c2)c1
InChIInChI=1S/C26H24ClN3O3S/c1-18-17-29-26-23(9-4-10-24(26)27)25(18)19-5-2-6-20(15-19)33-21-7-3-8-22(16-21)34(31,32)30-13-11-28-12-14-30/h2-10,15-17,28H,11-14H2,1H3
InChIKeyKQNWTGDQTBQKJC-UHFFFAOYSA-N
MW494.02 g/mol
LogP5.25
Rot. Bonds5

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

8-chloro-3-methyl-4-[3-(3-piperazin-1-ylsulfonylphenoxy)phenyl]quinoline (PubChem CID 68877452) has the molecular formula C26H24ClN3O3S and a molecular weight of 494.02 g/mol. Its IUPAC name is 8-chloro-3-methyl-4-[3-(3-piperazin-1-ylsulfonylphenoxy)phenyl]quinoline.

Molecular Properties

Compound Name8-chloro-3-methyl-4-[3-(3-piperazin-1-ylsulfonylphenoxy)phenyl]quinoline
PubChem CID68877452
Molecular FormulaC26H24ClN3O3S
Molecular Weight494.02 g/mol
Exact Mass493.12
IUPAC Name8-chloro-3-methyl-4-[3-(3-piperazin-1-ylsulfonylphenoxy)phenyl]quinoline
SMILESCc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)N3CCNCC3)c2)c1
InChIInChI=1S/C26H24ClN3O3S/c1-18-17-29-26-23(9-4-10-24(26)27)25(18)19-5-2-6-20(15-19)33-21-7-3-8-22(16-21)34(31,32)30-13-11-28-12-14-30/h2-10,15-17,28H,11-14H2,1H3
InChIKeyKQNWTGDQTBQKJC-UHFFFAOYSA-N
XLogP5.25
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.02
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-chloro-3-methyl-4-[3-(4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]quinoline
CID 68876274
3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]-N-(2-hydroxyethyl)benzenesulfonamide
CID 68875925
3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]sulfonylpropan-1-ol
CID 68876391
4-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]-N-propylbenzenesulfonamide
CID 68879368
1-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]imidazolidin-2-one;1-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]-3-methylimidazolidin-2-one
CID 68877364
8-bromo-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline
CID 68877402
3-benzyl-8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline
CID 25100149
3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 25100150
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
1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 120999396
1-[4-(3-methylphenoxy)phenyl]sulfonyl-1,4-diazepane
CID 119963151

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-methyl-4-[3-(3-piperazin-1-ylsulfonylphenoxy)phenyl]quinoline?
The IUPAC name of 8-chloro-3-methyl-4-[3-(3-piperazin-1-ylsulfonylphenoxy)phenyl]quinoline (CID 68877452) is 8-chloro-3-methyl-4-[3-(3-piperazin-1-ylsulfonylphenoxy)phenyl]quinoline.
What is the SMILES notation for 8-chloro-3-methyl-4-[3-(3-piperazin-1-ylsulfonylphenoxy)phenyl]quinoline?
The canonical SMILES for 8-chloro-3-methyl-4-[3-(3-piperazin-1-ylsulfonylphenoxy)phenyl]quinoline is Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)N3CCNCC3)c2)c1.
What is the InChIKey of 8-chloro-3-methyl-4-[3-(3-piperazin-1-ylsulfonylphenoxy)phenyl]quinoline?
The InChIKey is KQNWTGDQTBQKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3S/c1-18-17-29-26-23(9-4-10-24(26)27)25(18)19-5-2-6-20(15-19)33-21-7-3-8-22(16-21)34(31,32)30-13-11-28-12-14-30/h2-10,15-17,28H,11-14H2,1H3.
What are the key properties of 8-chloro-3-methyl-4-[3-(3-piperazin-1-ylsulfonylphenoxy)phenyl]quinoline?
8-chloro-3-methyl-4-[3-(3-piperazin-1-ylsulfonylphenoxy)phenyl]quinoline has a molecular weight of 494.02 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-methyl-4-[3-(3-piperazin-1-ylsulfonylphenoxy)phenyl]quinoline is sourced from PubChem (CID 68877452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).