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

C16H20ClFN2O3S — CID 118540462

IUPAC2-tert-butyl-6-chloro-7-(4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3(F)CCNCC3)c2o1
InChIInChI=1S/C16H20ClFN2O3S/c1-15(2,3)14-20-11-5-4-10(17)13(12(11)23-14)24(21,22)16(18)6-8-19-9-7-16/h4-5,19H,6-9H2,1-3H3
InChIKeyNHIJNQVLPQTIFJ-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.60
Rot. Bonds2

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

2-tert-butyl-6-chloro-7-(4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole (PubChem CID 118540462) has the molecular formula C16H20ClFN2O3S and a molecular weight of 374.87 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-7-(4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-7-(4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole
PubChem CID118540462
Molecular FormulaC16H20ClFN2O3S
Molecular Weight374.87 g/mol
Exact Mass374.09
IUPAC Name2-tert-butyl-6-chloro-7-(4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3(F)CCNCC3)c2o1
InChIInChI=1S/C16H20ClFN2O3S/c1-15(2,3)14-20-11-5-4-10(17)13(12(11)23-14)24(21,22)16(18)6-8-19-9-7-16/h4-5,19H,6-9H2,1-3H3
InChIKeyNHIJNQVLPQTIFJ-UHFFFAOYSA-N
XLogP3.60
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-7-(4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-6-chloro-7-(4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole (CID 118540462) is 2-tert-butyl-6-chloro-7-(4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-6-chloro-7-(4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-6-chloro-7-(4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3(F)CCNCC3)c2o1.
What is the InChIKey of 2-tert-butyl-6-chloro-7-(4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole?
The InChIKey is NHIJNQVLPQTIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O3S/c1-15(2,3)14-20-11-5-4-10(17)13(12(11)23-14)24(21,22)16(18)6-8-19-9-7-16/h4-5,19H,6-9H2,1-3H3.
What are the key properties of 2-tert-butyl-6-chloro-7-(4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole?
2-tert-butyl-6-chloro-7-(4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole has a molecular weight of 374.87 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-7-(4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole is sourced from PubChem (CID 118540462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).