2-tert-butyl-6-chloro-7-[3-(3-fluoropyrrolidin-1-yl)cyclobutyl]sulfonyl-1,3-benzoxazole

C19H24ClFN2O3S — CID 118540543

IUPAC2-tert-butyl-6-chloro-7-[3-(3-fluoropyrrolidin-1-yl)cyclobutyl]sulfonyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3CC(N4CCC(F)C4)C3)c2o1
InChIInChI=1S/C19H24ClFN2O3S/c1-19(2,3)18-22-15-5-4-14(20)17(16(15)26-18)27(24,25)13-8-12(9-13)23-7-6-11(21)10-23/h4-5,11-13H,6-10H2,1-3H3
InChIKeyIYSRBZAUKWXCNZ-UHFFFAOYSA-N
MW414.93 g/mol
LogP4.13
Rot. Bonds3

About 2-tert-butyl-6-chloro-7-[3-(3-fluoropyrrolidin-1-yl)cyclobutyl]sulfonyl-1,3-benzoxazole

2-tert-butyl-6-chloro-7-[3-(3-fluoropyrrolidin-1-yl)cyclobutyl]sulfonyl-1,3-benzoxazole (PubChem CID 118540543) has the molecular formula C19H24ClFN2O3S and a molecular weight of 414.93 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-7-[3-(3-fluoropyrrolidin-1-yl)cyclobutyl]sulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-7-[3-(3-fluoropyrrolidin-1-yl)cyclobutyl]sulfonyl-1,3-benzoxazole
PubChem CID118540543
Molecular FormulaC19H24ClFN2O3S
Molecular Weight414.93 g/mol
Exact Mass414.12
IUPAC Name2-tert-butyl-6-chloro-7-[3-(3-fluoropyrrolidin-1-yl)cyclobutyl]sulfonyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3CC(N4CCC(F)C4)C3)c2o1
InChIInChI=1S/C19H24ClFN2O3S/c1-19(2,3)18-22-15-5-4-14(20)17(16(15)26-18)27(24,25)13-8-12(9-13)23-7-6-11(21)10-23/h4-5,11-13H,6-10H2,1-3H3
InChIKeyIYSRBZAUKWXCNZ-UHFFFAOYSA-N
XLogP4.13
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 54.13
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-[3-(3-fluoropyrrolidin-1-yl)cyclobutyl]sulfonyl-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-6-chloro-7-[3-(3-fluoropyrrolidin-1-yl)cyclobutyl]sulfonyl-1,3-benzoxazole (CID 118540543) is 2-tert-butyl-6-chloro-7-[3-(3-fluoropyrrolidin-1-yl)cyclobutyl]sulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-6-chloro-7-[3-(3-fluoropyrrolidin-1-yl)cyclobutyl]sulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-6-chloro-7-[3-(3-fluoropyrrolidin-1-yl)cyclobutyl]sulfonyl-1,3-benzoxazole is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3CC(N4CCC(F)C4)C3)c2o1.
What is the InChIKey of 2-tert-butyl-6-chloro-7-[3-(3-fluoropyrrolidin-1-yl)cyclobutyl]sulfonyl-1,3-benzoxazole?
The InChIKey is IYSRBZAUKWXCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN2O3S/c1-19(2,3)18-22-15-5-4-14(20)17(16(15)26-18)27(24,25)13-8-12(9-13)23-7-6-11(21)10-23/h4-5,11-13H,6-10H2,1-3H3.
What are the key properties of 2-tert-butyl-6-chloro-7-[3-(3-fluoropyrrolidin-1-yl)cyclobutyl]sulfonyl-1,3-benzoxazole?
2-tert-butyl-6-chloro-7-[3-(3-fluoropyrrolidin-1-yl)cyclobutyl]sulfonyl-1,3-benzoxazole has a molecular weight of 414.93 g/mol, XLogP of 4.13, 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-[3-(3-fluoropyrrolidin-1-yl)cyclobutyl]sulfonyl-1,3-benzoxazole is sourced from PubChem (CID 118540543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).