5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide

C20H22Cl2FN3O6S — CID 72948529

IUPAC5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)COc1ncc(Oc2cc(F)c(C(=O)NS(=O)(=O)N3CCOCC3)cc2Cl)cc1Cl
InChIInChI=1S/C20H22Cl2FN3O6S/c1-12(2)11-31-20-16(22)7-13(10-24-20)32-18-9-17(23)14(8-15(18)21)19(27)25-33(28,29)26-3-5-30-6-4-26/h7-10,12H,3-6,11H2,1-2H3,(H,25,27)
InChIKeyXAJPNMMCDMIZFH-UHFFFAOYSA-N
MW522.38 g/mol
LogP3.66
Rot. Bonds8

About 5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide

5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide (PubChem CID 72948529) has the molecular formula C20H22Cl2FN3O6S and a molecular weight of 522.38 g/mol. Its IUPAC name is 5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound Name5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide
PubChem CID72948529
Molecular FormulaC20H22Cl2FN3O6S
Molecular Weight522.38 g/mol
Exact Mass521.06
IUPAC Name5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)COc1ncc(Oc2cc(F)c(C(=O)NS(=O)(=O)N3CCOCC3)cc2Cl)cc1Cl
InChIInChI=1S/C20H22Cl2FN3O6S/c1-12(2)11-31-20-16(22)7-13(10-24-20)32-18-9-17(23)14(8-15(18)21)19(27)25-33(28,29)26-3-5-30-6-4-26/h7-10,12H,3-6,11H2,1-2H3,(H,25,27)
InChIKeyXAJPNMMCDMIZFH-UHFFFAOYSA-N
XLogP3.66
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of 5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide (CID 72948529) is 5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for 5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for 5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide is CC(C)COc1ncc(Oc2cc(F)c(C(=O)NS(=O)(=O)N3CCOCC3)cc2Cl)cc1Cl.
What is the InChIKey of 5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide?
The InChIKey is XAJPNMMCDMIZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2FN3O6S/c1-12(2)11-31-20-16(22)7-13(10-24-20)32-18-9-17(23)14(8-15(18)21)19(27)25-33(28,29)26-3-5-30-6-4-26/h7-10,12H,3-6,11H2,1-2H3,(H,25,27).
What are the key properties of 5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide?
5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide has a molecular weight of 522.38 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 72948529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).