[6-chloro-4-(3-chloro-4-fluorophenyl)sulfonylquinolin-3-yl]-thiomorpholin-4-ylmethanone

C20H15Cl2FN2O3S2 — CID 50757655

IUPAC[6-chloro-4-(3-chloro-4-fluorophenyl)sulfonylquinolin-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cnc2ccc(Cl)cc2c1S(=O)(=O)c1ccc(F)c(Cl)c1)N1CCSCC1
InChIInChI=1S/C20H15Cl2FN2O3S2/c21-12-1-4-18-14(9-12)19(30(27,28)13-2-3-17(23)16(22)10-13)15(11-24-18)20(26)25-5-7-29-8-6-25/h1-4,9-11H,5-8H2
InChIKeyNGEDYTREPVDHST-UHFFFAOYSA-N
MW485.39 g/mol
LogP4.70
Rot. Bonds3

About [6-chloro-4-(3-chloro-4-fluorophenyl)sulfonylquinolin-3-yl]-thiomorpholin-4-ylmethanone

[6-chloro-4-(3-chloro-4-fluorophenyl)sulfonylquinolin-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 50757655) has the molecular formula C20H15Cl2FN2O3S2 and a molecular weight of 485.39 g/mol. Its IUPAC name is [6-chloro-4-(3-chloro-4-fluorophenyl)sulfonylquinolin-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-chloro-4-(3-chloro-4-fluorophenyl)sulfonylquinolin-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID50757655
Molecular FormulaC20H15Cl2FN2O3S2
Molecular Weight485.39 g/mol
Exact Mass483.99
IUPAC Name[6-chloro-4-(3-chloro-4-fluorophenyl)sulfonylquinolin-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cnc2ccc(Cl)cc2c1S(=O)(=O)c1ccc(F)c(Cl)c1)N1CCSCC1
InChIInChI=1S/C20H15Cl2FN2O3S2/c21-12-1-4-18-14(9-12)19(30(27,28)13-2-3-17(23)16(22)10-13)15(11-24-18)20(26)25-5-7-29-8-6-25/h1-4,9-11H,5-8H2
InChIKeyNGEDYTREPVDHST-UHFFFAOYSA-N
XLogP4.70
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(3-chloro-4-fluorophenyl)sulfonylquinolin-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [6-chloro-4-(3-chloro-4-fluorophenyl)sulfonylquinolin-3-yl]-thiomorpholin-4-ylmethanone (CID 50757655) is [6-chloro-4-(3-chloro-4-fluorophenyl)sulfonylquinolin-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [6-chloro-4-(3-chloro-4-fluorophenyl)sulfonylquinolin-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [6-chloro-4-(3-chloro-4-fluorophenyl)sulfonylquinolin-3-yl]-thiomorpholin-4-ylmethanone is O=C(c1cnc2ccc(Cl)cc2c1S(=O)(=O)c1ccc(F)c(Cl)c1)N1CCSCC1.
What is the InChIKey of [6-chloro-4-(3-chloro-4-fluorophenyl)sulfonylquinolin-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is NGEDYTREPVDHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN2O3S2/c21-12-1-4-18-14(9-12)19(30(27,28)13-2-3-17(23)16(22)10-13)15(11-24-18)20(26)25-5-7-29-8-6-25/h1-4,9-11H,5-8H2.
What are the key properties of [6-chloro-4-(3-chloro-4-fluorophenyl)sulfonylquinolin-3-yl]-thiomorpholin-4-ylmethanone?
[6-chloro-4-(3-chloro-4-fluorophenyl)sulfonylquinolin-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 485.39 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-(3-chloro-4-fluorophenyl)sulfonylquinolin-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 50757655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).