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

C17H24ClNO4S — CID 118540592

IUPAC2-tert-butyl-6-chloro-7-(1-ethoxy-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole
SMILESCCOCC(C)(C)S(=O)(=O)c1c(Cl)ccc2nc(C(C)(C)C)oc12
InChIInChI=1S/C17H24ClNO4S/c1-7-22-10-17(5,6)24(20,21)14-11(18)8-9-12-13(14)23-15(19-12)16(2,3)4/h8-9H,7,10H2,1-6H3
InChIKeyVNCVWLKQZIDLIG-UHFFFAOYSA-N
MW373.90 g/mol
LogP4.37
Rot. Bonds5

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

2-tert-butyl-6-chloro-7-(1-ethoxy-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole (PubChem CID 118540592) has the molecular formula C17H24ClNO4S and a molecular weight of 373.90 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-7-(1-ethoxy-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-7-(1-ethoxy-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole
PubChem CID118540592
Molecular FormulaC17H24ClNO4S
Molecular Weight373.90 g/mol
Exact Mass373.11
IUPAC Name2-tert-butyl-6-chloro-7-(1-ethoxy-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole
SMILESCCOCC(C)(C)S(=O)(=O)c1c(Cl)ccc2nc(C(C)(C)C)oc12
InChIInChI=1S/C17H24ClNO4S/c1-7-22-10-17(5,6)24(20,21)14-11(18)8-9-12-13(14)23-15(19-12)16(2,3)4/h8-9H,7,10H2,1-6H3
InChIKeyVNCVWLKQZIDLIG-UHFFFAOYSA-N
XLogP4.37
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.90
LogP ≤ 54.37
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-(1-ethoxy-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-6-chloro-7-(1-ethoxy-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole (CID 118540592) is 2-tert-butyl-6-chloro-7-(1-ethoxy-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-6-chloro-7-(1-ethoxy-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-6-chloro-7-(1-ethoxy-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole is CCOCC(C)(C)S(=O)(=O)c1c(Cl)ccc2nc(C(C)(C)C)oc12.
What is the InChIKey of 2-tert-butyl-6-chloro-7-(1-ethoxy-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole?
The InChIKey is VNCVWLKQZIDLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO4S/c1-7-22-10-17(5,6)24(20,21)14-11(18)8-9-12-13(14)23-15(19-12)16(2,3)4/h8-9H,7,10H2,1-6H3.
What are the key properties of 2-tert-butyl-6-chloro-7-(1-ethoxy-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole?
2-tert-butyl-6-chloro-7-(1-ethoxy-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole has a molecular weight of 373.90 g/mol, XLogP of 4.37, 5 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-(1-ethoxy-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole is sourced from PubChem (CID 118540592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).