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

C15H18ClNO4S — CID 118540380

IUPAC2-tert-butyl-6-chloro-7-(3-methyloxetan-3-yl)sulfonyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3(C)COC3)c2o1
InChIInChI=1S/C15H18ClNO4S/c1-14(2,3)13-17-10-6-5-9(16)12(11(10)21-13)22(18,19)15(4)7-20-8-15/h5-6H,7-8H2,1-4H3
InChIKeyPUWQTNVFQZEMBK-UHFFFAOYSA-N
MW343.83 g/mol
LogP3.34
Rot. Bonds2

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

2-tert-butyl-6-chloro-7-(3-methyloxetan-3-yl)sulfonyl-1,3-benzoxazole (PubChem CID 118540380) has the molecular formula C15H18ClNO4S and a molecular weight of 343.83 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-7-(3-methyloxetan-3-yl)sulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-7-(3-methyloxetan-3-yl)sulfonyl-1,3-benzoxazole
PubChem CID118540380
Molecular FormulaC15H18ClNO4S
Molecular Weight343.83 g/mol
Exact Mass343.06
IUPAC Name2-tert-butyl-6-chloro-7-(3-methyloxetan-3-yl)sulfonyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3(C)COC3)c2o1
InChIInChI=1S/C15H18ClNO4S/c1-14(2,3)13-17-10-6-5-9(16)12(11(10)21-13)22(18,19)15(4)7-20-8-15/h5-6H,7-8H2,1-4H3
InChIKeyPUWQTNVFQZEMBK-UHFFFAOYSA-N
XLogP3.34
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-6-chloro-7-(2-oxaspiro[3.3]heptan-6-ylsulfonyl)-1,3-benzoxazole;ethane
CID 144967118
2-tert-butyl-6-chloro-7-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole
CID 118540377
2-tert-butyl-6-chloro-7-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole;ethane
CID 144967187
2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfonyl)-1,3-benzoxazole
CID 118540673
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-(1-ethoxy-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole
CID 118540592
2-tert-butyl-6-chloro-7-(1-ethylpiperidin-4-yl)sulfonyl-1,3-benzoxazole
CID 130191282
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
2-[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]ethyl]isoindole-1,3-dione
CID 155248981
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
2-[(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentyl]isoindole-1,3-dione
CID 118540420

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-7-(3-methyloxetan-3-yl)sulfonyl-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-6-chloro-7-(3-methyloxetan-3-yl)sulfonyl-1,3-benzoxazole (CID 118540380) is 2-tert-butyl-6-chloro-7-(3-methyloxetan-3-yl)sulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-6-chloro-7-(3-methyloxetan-3-yl)sulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-6-chloro-7-(3-methyloxetan-3-yl)sulfonyl-1,3-benzoxazole is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3(C)COC3)c2o1.
What is the InChIKey of 2-tert-butyl-6-chloro-7-(3-methyloxetan-3-yl)sulfonyl-1,3-benzoxazole?
The InChIKey is PUWQTNVFQZEMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4S/c1-14(2,3)13-17-10-6-5-9(16)12(11(10)21-13)22(18,19)15(4)7-20-8-15/h5-6H,7-8H2,1-4H3.
What are the key properties of 2-tert-butyl-6-chloro-7-(3-methyloxetan-3-yl)sulfonyl-1,3-benzoxazole?
2-tert-butyl-6-chloro-7-(3-methyloxetan-3-yl)sulfonyl-1,3-benzoxazole has a molecular weight of 343.83 g/mol, XLogP of 3.34, 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-(3-methyloxetan-3-yl)sulfonyl-1,3-benzoxazole is sourced from PubChem (CID 118540380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).