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

C16H19ClF2N2O3S — CID 118540560

IUPAC2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CCC(F)(F)CC3)c2o1
InChIInChI=1S/C16H19ClF2N2O3S/c1-15(2,3)14-20-11-5-4-10(17)13(12(11)24-14)25(22,23)21-8-6-16(18,19)7-9-21/h4-5H,6-9H2,1-3H3
InChIKeyVKIKUDWWWULZKO-UHFFFAOYSA-N
MW392.86 g/mol
LogP4.20
Rot. Bonds2

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

2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole (PubChem CID 118540560) has the molecular formula C16H19ClF2N2O3S and a molecular weight of 392.86 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole
PubChem CID118540560
Molecular FormulaC16H19ClF2N2O3S
Molecular Weight392.86 g/mol
Exact Mass392.08
IUPAC Name2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CCC(F)(F)CC3)c2o1
InChIInChI=1S/C16H19ClF2N2O3S/c1-15(2,3)14-20-11-5-4-10(17)13(12(11)24-14)25(22,23)21-8-6-16(18,19)7-9-21/h4-5H,6-9H2,1-3H3
InChIKeyVKIKUDWWWULZKO-UHFFFAOYSA-N
XLogP4.20
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 129316059
CID 129316059
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CID 71721510
CID 71721510
CID 129315957
CID 129315957
CID 53078397
CID 53078397
CID 10029996
CID 10029996
CID 69568747
CID 69568747
CID 69568749
CID 69568749
CID 88544957
CID 88544957
CID 88545007
CID 88545007
CID 89286374
CID 89286374
CID 118540346
CID 118540346

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole (CID 118540560) is 2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CCC(F)(F)CC3)c2o1.
What is the InChIKey of 2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole?
The InChIKey is VKIKUDWWWULZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2N2O3S/c1-15(2,3)14-20-11-5-4-10(17)13(12(11)24-14)25(22,23)21-8-6-16(18,19)7-9-21/h4-5H,6-9H2,1-3H3.
What are the key properties of 2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole?
2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole has a molecular weight of 392.86 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole is sourced from PubChem (CID 118540560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).