2-tert-butyl-6-chloro-7-(2-oxaspiro[3.3]heptan-6-ylsulfonyl)-1,3-benzoxazole;ethane

C19H26ClNO4S — CID 144967118

IUPAC2-tert-butyl-6-chloro-7-(2-oxaspiro[3.3]heptan-6-ylsulfonyl)-1,3-benzoxazole;ethane
SMILESCC.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3CC4(COC4)C3)c2o1
InChIInChI=1S/C17H20ClNO4S.C2H6/c1-16(2,3)15-19-12-5-4-11(18)14(13(12)23-15)24(20,21)10-6-17(7-10)8-22-9-17;1-2/h4-5,10H,6-9H2,1-3H3;1-2H3
InChIKeyPSHZEVYZANZTRZ-UHFFFAOYSA-N
MW399.94 g/mol
LogP4.76
Rot. Bonds2

About 2-tert-butyl-6-chloro-7-(2-oxaspiro[3.3]heptan-6-ylsulfonyl)-1,3-benzoxazole;ethane

2-tert-butyl-6-chloro-7-(2-oxaspiro[3.3]heptan-6-ylsulfonyl)-1,3-benzoxazole;ethane (PubChem CID 144967118) has the molecular formula C19H26ClNO4S and a molecular weight of 399.94 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-7-(2-oxaspiro[3.3]heptan-6-ylsulfonyl)-1,3-benzoxazole;ethane.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-7-(2-oxaspiro[3.3]heptan-6-ylsulfonyl)-1,3-benzoxazole;ethane
PubChem CID144967118
Molecular FormulaC19H26ClNO4S
Molecular Weight399.94 g/mol
Exact Mass399.13
IUPAC Name2-tert-butyl-6-chloro-7-(2-oxaspiro[3.3]heptan-6-ylsulfonyl)-1,3-benzoxazole;ethane
SMILESCC.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3CC4(COC4)C3)c2o1
InChIInChI=1S/C17H20ClNO4S.C2H6/c1-16(2,3)15-19-12-5-4-11(18)14(13(12)23-15)24(20,21)10-6-17(7-10)8-22-9-17;1-2/h4-5,10H,6-9H2,1-3H3;1-2H3
InChIKeyPSHZEVYZANZTRZ-UHFFFAOYSA-N
XLogP4.76
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.94
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-tert-butyl-6-chloro-7-(2-oxaspiro[3.3]heptan-6-ylsulfonyl)-1,3-benzoxazole;ethane with MolForge

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

Launch Full Analysis

Related Compounds

2-tert-butyl-6-chloro-7-(3-methyloxetan-3-yl)sulfonyl-1,3-benzoxazole
CID 118540380
2-tert-butyl-6-chloro-7-(1-ethylpiperidin-4-yl)sulfonyl-1,3-benzoxazole
CID 130191282
trans-(1R,2R)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol
CID 118540774
6-amino-3-chloro-2-(4-fluorooxan-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(4-fluorooxan-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxan-4-ylsulfonyl)-1,3-benzoxazole
CID 161070166
2-tert-butyl-6-chloro-7-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole
CID 118540377
2-tert-butyl-6-chloro-4-deuterio-7-piperidin-4-ylsulfonyl-1,3-benzoxazole
CID 140929960
2-[(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentyl]isoindole-1,3-dione
CID 118540420
tert-butyl 3-[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl]propanoate
CID 162024484
2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfonyl)-1,3-benzoxazole
CID 118540673
2-tert-butyl-6-chloro-7-(1-ethoxy-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole
CID 118540592
7-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-tert-butyl-6-chloro-1,3-benzoxazole
CID 118540358
6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1-fluorocyclohexyl)sulfonyl-1,3-benzoxazole
CID 161188506

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-7-(2-oxaspiro[3.3]heptan-6-ylsulfonyl)-1,3-benzoxazole;ethane?
The IUPAC name of 2-tert-butyl-6-chloro-7-(2-oxaspiro[3.3]heptan-6-ylsulfonyl)-1,3-benzoxazole;ethane (CID 144967118) is 2-tert-butyl-6-chloro-7-(2-oxaspiro[3.3]heptan-6-ylsulfonyl)-1,3-benzoxazole;ethane.
What is the SMILES notation for 2-tert-butyl-6-chloro-7-(2-oxaspiro[3.3]heptan-6-ylsulfonyl)-1,3-benzoxazole;ethane?
The canonical SMILES for 2-tert-butyl-6-chloro-7-(2-oxaspiro[3.3]heptan-6-ylsulfonyl)-1,3-benzoxazole;ethane is CC.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3CC4(COC4)C3)c2o1.
What is the InChIKey of 2-tert-butyl-6-chloro-7-(2-oxaspiro[3.3]heptan-6-ylsulfonyl)-1,3-benzoxazole;ethane?
The InChIKey is PSHZEVYZANZTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO4S.C2H6/c1-16(2,3)15-19-12-5-4-11(18)14(13(12)23-15)24(20,21)10-6-17(7-10)8-22-9-17;1-2/h4-5,10H,6-9H2,1-3H3;1-2H3.
What are the key properties of 2-tert-butyl-6-chloro-7-(2-oxaspiro[3.3]heptan-6-ylsulfonyl)-1,3-benzoxazole;ethane?
2-tert-butyl-6-chloro-7-(2-oxaspiro[3.3]heptan-6-ylsulfonyl)-1,3-benzoxazole;ethane has a molecular weight of 399.94 g/mol, XLogP of 4.76, 2 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-(2-oxaspiro[3.3]heptan-6-ylsulfonyl)-1,3-benzoxazole;ethane is sourced from PubChem (CID 144967118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).