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

C15H17ClF2N2O3S — CID 118540346

IUPAC2-tert-butyl-6-chloro-7-(3,3-difluoropyrrolidin-1-yl)sulfonyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CCC(F)(F)C3)c2o1
InChIInChI=1S/C15H17ClF2N2O3S/c1-14(2,3)13-19-10-5-4-9(16)12(11(10)23-13)24(21,22)20-7-6-15(17,18)8-20/h4-5H,6-8H2,1-3H3
InChIKeyAKKQXRDMXOINBE-UHFFFAOYSA-N
MW378.83 g/mol
LogP3.81
Rot. Bonds2

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

2-tert-butyl-6-chloro-7-(3,3-difluoropyrrolidin-1-yl)sulfonyl-1,3-benzoxazole (PubChem CID 118540346) has the molecular formula C15H17ClF2N2O3S and a molecular weight of 378.83 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-7-(3,3-difluoropyrrolidin-1-yl)sulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-7-(3,3-difluoropyrrolidin-1-yl)sulfonyl-1,3-benzoxazole
PubChem CID118540346
Molecular FormulaC15H17ClF2N2O3S
Molecular Weight378.83 g/mol
Exact Mass378.06
IUPAC Name2-tert-butyl-6-chloro-7-(3,3-difluoropyrrolidin-1-yl)sulfonyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CCC(F)(F)C3)c2o1
InChIInChI=1S/C15H17ClF2N2O3S/c1-14(2,3)13-19-10-5-4-9(16)12(11(10)23-13)24(21,22)20-7-6-15(17,18)8-20/h4-5H,6-8H2,1-3H3
InChIKeyAKKQXRDMXOINBE-UHFFFAOYSA-N
XLogP3.81
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-7-(3,3-difluoropyrrolidin-1-yl)sulfonyl-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-6-chloro-7-(3,3-difluoropyrrolidin-1-yl)sulfonyl-1,3-benzoxazole (CID 118540346) is 2-tert-butyl-6-chloro-7-(3,3-difluoropyrrolidin-1-yl)sulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-6-chloro-7-(3,3-difluoropyrrolidin-1-yl)sulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-6-chloro-7-(3,3-difluoropyrrolidin-1-yl)sulfonyl-1,3-benzoxazole is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CCC(F)(F)C3)c2o1.
What is the InChIKey of 2-tert-butyl-6-chloro-7-(3,3-difluoropyrrolidin-1-yl)sulfonyl-1,3-benzoxazole?
The InChIKey is AKKQXRDMXOINBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF2N2O3S/c1-14(2,3)13-19-10-5-4-9(16)12(11(10)23-13)24(21,22)20-7-6-15(17,18)8-20/h4-5H,6-8H2,1-3H3.
What are the key properties of 2-tert-butyl-6-chloro-7-(3,3-difluoropyrrolidin-1-yl)sulfonyl-1,3-benzoxazole?
2-tert-butyl-6-chloro-7-(3,3-difluoropyrrolidin-1-yl)sulfonyl-1,3-benzoxazole has a molecular weight of 378.83 g/mol, XLogP of 3.81, 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-(3,3-difluoropyrrolidin-1-yl)sulfonyl-1,3-benzoxazole is sourced from PubChem (CID 118540346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).