2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole

C20H26ClFN2O3S — CID 118540678

IUPAC2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3(F)CCN(C4CCC4)CC3)c2o1
InChIInChI=1S/C20H26ClFN2O3S/c1-19(2,3)18-23-15-8-7-14(21)17(16(15)27-18)28(25,26)20(22)9-11-24(12-10-20)13-5-4-6-13/h7-8,13H,4-6,9-12H2,1-3H3
InChIKeyYFPQPJHUDWRADH-UHFFFAOYSA-N
MW428.96 g/mol
LogP4.87
Rot. Bonds3

About 2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole

2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole (PubChem CID 118540678) has the molecular formula C20H26ClFN2O3S and a molecular weight of 428.96 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole
PubChem CID118540678
Molecular FormulaC20H26ClFN2O3S
Molecular Weight428.96 g/mol
Exact Mass428.13
IUPAC Name2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3(F)CCN(C4CCC4)CC3)c2o1
InChIInChI=1S/C20H26ClFN2O3S/c1-19(2,3)18-23-15-8-7-14(21)17(16(15)27-18)28(25,26)20(22)9-11-24(12-10-20)13-5-4-6-13/h7-8,13H,4-6,9-12H2,1-3H3
InChIKeyYFPQPJHUDWRADH-UHFFFAOYSA-N
XLogP4.87
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole (CID 118540678) is 2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3(F)CCN(C4CCC4)CC3)c2o1.
What is the InChIKey of 2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole?
The InChIKey is YFPQPJHUDWRADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN2O3S/c1-19(2,3)18-23-15-8-7-14(21)17(16(15)27-18)28(25,26)20(22)9-11-24(12-10-20)13-5-4-6-13/h7-8,13H,4-6,9-12H2,1-3H3.
What are the key properties of 2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole?
2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole has a molecular weight of 428.96 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole is sourced from PubChem (CID 118540678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).