4-[(4-chlorophenyl)methylsulfanyl]-3-(4-chlorophenyl)sulfonyl-6-methoxyquinoline

C23H17Cl2NO3S2 — CID 22425090

IUPAC4-[(4-chlorophenyl)methylsulfanyl]-3-(4-chlorophenyl)sulfonyl-6-methoxyquinoline
SMILESCOc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(SCc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C23H17Cl2NO3S2/c1-29-18-8-11-21-20(12-18)23(30-14-15-2-4-16(24)5-3-15)22(13-26-21)31(27,28)19-9-6-17(25)7-10-19/h2-13H,14H2,1H3
InChIKeyYXSVYSLWFHANEX-UHFFFAOYSA-N
MW490.43 g/mol
LogP6.68
Rot. Bonds6

About 4-[(4-chlorophenyl)methylsulfanyl]-3-(4-chlorophenyl)sulfonyl-6-methoxyquinoline

4-[(4-chlorophenyl)methylsulfanyl]-3-(4-chlorophenyl)sulfonyl-6-methoxyquinoline (PubChem CID 22425090) has the molecular formula C23H17Cl2NO3S2 and a molecular weight of 490.43 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-3-(4-chlorophenyl)sulfonyl-6-methoxyquinoline.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]-3-(4-chlorophenyl)sulfonyl-6-methoxyquinoline
PubChem CID22425090
Molecular FormulaC23H17Cl2NO3S2
Molecular Weight490.43 g/mol
Exact Mass489.00
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]-3-(4-chlorophenyl)sulfonyl-6-methoxyquinoline
SMILESCOc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(SCc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C23H17Cl2NO3S2/c1-29-18-8-11-21-20(12-18)23(30-14-15-2-4-16(24)5-3-15)22(13-26-21)31(27,28)19-9-6-17(25)7-10-19/h2-13H,14H2,1H3
InChIKeyYXSVYSLWFHANEX-UHFFFAOYSA-N
XLogP6.68
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.43
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3-(4-chlorophenyl)sulfonyl-6-methoxyquinolin-4-amine
CID 18560452
6-chloro-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine
CID 18560312
3-(4-chlorophenyl)sulfonyl-6-ethoxy-N-(3-methoxyphenyl)quinolin-4-amine
CID 18560146
4-chloro-3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinoline
CID 56923475
4-chloro-3-(3-fluoro-4-methylphenyl)sulfonyl-6-methoxyquinoline
CID 91895097
3-(4-chlorophenyl)sulfonyl-N-(3-methoxyphenyl)-6-methylquinolin-4-amine
CID 18590226
[4-[2-(4-chlorophenyl)sulfonyl-4-methoxyphenyl]sulfonylphenyl]methanamine
CID 142805303
6-methoxy-N-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylquinolin-4-amine
CID 146080934
3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-methylpiperazin-1-yl)quinoline
CID 16807376
6-methoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline
CID 18559573
3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline
CID 18560130
3-(benzenesulfonyl)-6-chloro-N,N-diethylquinolin-4-amine
CID 7184184

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-3-(4-chlorophenyl)sulfonyl-6-methoxyquinoline?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-3-(4-chlorophenyl)sulfonyl-6-methoxyquinoline (CID 22425090) is 4-[(4-chlorophenyl)methylsulfanyl]-3-(4-chlorophenyl)sulfonyl-6-methoxyquinoline.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]-3-(4-chlorophenyl)sulfonyl-6-methoxyquinoline?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]-3-(4-chlorophenyl)sulfonyl-6-methoxyquinoline is COc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(SCc3ccc(Cl)cc3)c2c1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-3-(4-chlorophenyl)sulfonyl-6-methoxyquinoline?
The InChIKey is YXSVYSLWFHANEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2NO3S2/c1-29-18-8-11-21-20(12-18)23(30-14-15-2-4-16(24)5-3-15)22(13-26-21)31(27,28)19-9-6-17(25)7-10-19/h2-13H,14H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]-3-(4-chlorophenyl)sulfonyl-6-methoxyquinoline?
4-[(4-chlorophenyl)methylsulfanyl]-3-(4-chlorophenyl)sulfonyl-6-methoxyquinoline has a molecular weight of 490.43 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]-3-(4-chlorophenyl)sulfonyl-6-methoxyquinoline is sourced from PubChem (CID 22425090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).