5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide

C20H22Cl2FN3O5S — CID 72949790

IUPAC5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)COc1ncc(Oc2cc(F)c(C(=O)NS(=O)(=O)N3CCCC3)cc2Cl)cc1Cl
InChIInChI=1S/C20H22Cl2FN3O5S/c1-12(2)11-30-20-16(22)7-13(10-24-20)31-18-9-17(23)14(8-15(18)21)19(27)25-32(28,29)26-5-3-4-6-26/h7-10,12H,3-6,11H2,1-2H3,(H,25,27)
InChIKeyZKEIWRLJUHLQBC-UHFFFAOYSA-N
MW506.38 g/mol
LogP4.43
Rot. Bonds8

About 5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide

5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 72949790) has the molecular formula C20H22Cl2FN3O5S and a molecular weight of 506.38 g/mol. Its IUPAC name is 5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID72949790
Molecular FormulaC20H22Cl2FN3O5S
Molecular Weight506.38 g/mol
Exact Mass505.06
IUPAC Name5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)COc1ncc(Oc2cc(F)c(C(=O)NS(=O)(=O)N3CCCC3)cc2Cl)cc1Cl
InChIInChI=1S/C20H22Cl2FN3O5S/c1-12(2)11-30-20-16(22)7-13(10-24-20)31-18-9-17(23)14(8-15(18)21)19(27)25-32(28,29)26-5-3-4-6-26/h7-10,12H,3-6,11H2,1-2H3,(H,25,27)
InChIKeyZKEIWRLJUHLQBC-UHFFFAOYSA-N
XLogP4.43
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.38
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide (CID 72949790) is 5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide is CC(C)COc1ncc(Oc2cc(F)c(C(=O)NS(=O)(=O)N3CCCC3)cc2Cl)cc1Cl.
What is the InChIKey of 5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is ZKEIWRLJUHLQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2FN3O5S/c1-12(2)11-30-20-16(22)7-13(10-24-20)31-18-9-17(23)14(8-15(18)21)19(27)25-32(28,29)26-5-3-4-6-26/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-pyrrolidin-1-ylsulfonylbenzamide?
5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 506.38 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 72949790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).