3-(3-chloro-4-fluorophenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline

C22H14ClF2NO3S — CID 25167987

IUPAC3-(3-chloro-4-fluorophenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline
SMILESCOc1ccc(-c2c(S(=O)(=O)c3ccc(F)c(Cl)c3)cnc3cc(F)ccc23)cc1
InChIInChI=1S/C22H14ClF2NO3S/c1-29-15-5-2-13(3-6-15)22-17-8-4-14(24)10-20(17)26-12-21(22)30(27,28)16-7-9-19(25)18(23)11-16/h2-12H,1H3
InChIKeyBZCRYUCNXGUKBJ-UHFFFAOYSA-N
MW445.87 g/mol
LogP5.67
Rot. Bonds4

About 3-(3-chloro-4-fluorophenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline

3-(3-chloro-4-fluorophenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline (PubChem CID 25167987) has the molecular formula C22H14ClF2NO3S and a molecular weight of 445.87 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline
PubChem CID25167987
Molecular FormulaC22H14ClF2NO3S
Molecular Weight445.87 g/mol
Exact Mass445.04
IUPAC Name3-(3-chloro-4-fluorophenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline
SMILESCOc1ccc(-c2c(S(=O)(=O)c3ccc(F)c(Cl)c3)cnc3cc(F)ccc23)cc1
InChIInChI=1S/C22H14ClF2NO3S/c1-29-15-5-2-13(3-6-15)22-17-8-4-14(24)10-20(17)26-12-21(22)30(27,28)16-7-9-19(25)18(23)11-16/h2-12H,1H3
InChIKeyBZCRYUCNXGUKBJ-UHFFFAOYSA-N
XLogP5.67
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.87
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline (CID 25167987) is 3-(3-chloro-4-fluorophenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline is COc1ccc(-c2c(S(=O)(=O)c3ccc(F)c(Cl)c3)cnc3cc(F)ccc23)cc1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline?
The InChIKey is BZCRYUCNXGUKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF2NO3S/c1-29-15-5-2-13(3-6-15)22-17-8-4-14(24)10-20(17)26-12-21(22)30(27,28)16-7-9-19(25)18(23)11-16/h2-12H,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline?
3-(3-chloro-4-fluorophenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline has a molecular weight of 445.87 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)sulfonyl-7-fluoro-4-(4-methoxyphenyl)quinoline is sourced from PubChem (CID 25167987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).