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

C15H18ClFN2O3S — CID 118540707

IUPAC2-tert-butyl-6-chloro-7-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CC[C@@H](F)C3)c2o1
InChIInChI=1S/C15H18ClFN2O3S/c1-15(2,3)14-18-11-5-4-10(16)13(12(11)22-14)23(20,21)19-7-6-9(17)8-19/h4-5,9H,6-8H2,1-3H3/t9-/m1/s1
InChIKeyKDYQAHWVOKVCFY-SECBINFHSA-N
MW360.84 g/mol
LogP3.51
Rot. Bonds2

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

2-tert-butyl-6-chloro-7-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-1,3-benzoxazole (PubChem CID 118540707) has the molecular formula C15H18ClFN2O3S and a molecular weight of 360.84 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-7-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-7-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-1,3-benzoxazole
PubChem CID118540707
Molecular FormulaC15H18ClFN2O3S
Molecular Weight360.84 g/mol
Exact Mass360.07
IUPAC Name2-tert-butyl-6-chloro-7-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CC[C@@H](F)C3)c2o1
InChIInChI=1S/C15H18ClFN2O3S/c1-15(2,3)14-18-11-5-4-10(16)13(12(11)22-14)23(20,21)19-7-6-9(17)8-19/h4-5,9H,6-8H2,1-3H3/t9-/m1/s1
InChIKeyKDYQAHWVOKVCFY-SECBINFHSA-N
XLogP3.51
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-6-chloro-7-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-7-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-6-chloro-7-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-1,3-benzoxazole (CID 118540707) is 2-tert-butyl-6-chloro-7-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-6-chloro-7-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-6-chloro-7-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-1,3-benzoxazole is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CC[C@@H](F)C3)c2o1.
What is the InChIKey of 2-tert-butyl-6-chloro-7-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-1,3-benzoxazole?
The InChIKey is KDYQAHWVOKVCFY-SECBINFHSA-N. The full InChI is InChI=1S/C15H18ClFN2O3S/c1-15(2,3)14-18-11-5-4-10(16)13(12(11)22-14)23(20,21)19-7-6-9(17)8-19/h4-5,9H,6-8H2,1-3H3/t9-/m1/s1.
What are the key properties of 2-tert-butyl-6-chloro-7-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-1,3-benzoxazole?
2-tert-butyl-6-chloro-7-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-1,3-benzoxazole has a molecular weight of 360.84 g/mol, XLogP of 3.51, 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-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-1,3-benzoxazole is sourced from PubChem (CID 118540707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).