2-tert-butyl-6-chloro-7-(1-ethylpiperidin-4-yl)sulfonyl-1,3-benzoxazole

C18H25ClN2O3S — CID 130191282

IUPAC2-tert-butyl-6-chloro-7-(1-ethylpiperidin-4-yl)sulfonyl-1,3-benzoxazole
SMILESCCN1CCC(S(=O)(=O)c2c(Cl)ccc3nc(C(C)(C)C)oc23)CC1
InChIInChI=1S/C18H25ClN2O3S/c1-5-21-10-8-12(9-11-21)25(22,23)16-13(19)6-7-14-15(16)24-17(20-14)18(2,3)4/h6-7,12H,5,8-11H2,1-4H3
InChIKeyOTKVZOSKUZCKAB-UHFFFAOYSA-N
MW384.93 g/mol
LogP4.04
Rot. Bonds3

About 2-tert-butyl-6-chloro-7-(1-ethylpiperidin-4-yl)sulfonyl-1,3-benzoxazole

2-tert-butyl-6-chloro-7-(1-ethylpiperidin-4-yl)sulfonyl-1,3-benzoxazole (PubChem CID 130191282) has the molecular formula C18H25ClN2O3S and a molecular weight of 384.93 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-7-(1-ethylpiperidin-4-yl)sulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-7-(1-ethylpiperidin-4-yl)sulfonyl-1,3-benzoxazole
PubChem CID130191282
Molecular FormulaC18H25ClN2O3S
Molecular Weight384.93 g/mol
Exact Mass384.13
IUPAC Name2-tert-butyl-6-chloro-7-(1-ethylpiperidin-4-yl)sulfonyl-1,3-benzoxazole
SMILESCCN1CCC(S(=O)(=O)c2c(Cl)ccc3nc(C(C)(C)C)oc23)CC1
InChIInChI=1S/C18H25ClN2O3S/c1-5-21-10-8-12(9-11-21)25(22,23)16-13(19)6-7-14-15(16)24-17(20-14)18(2,3)4/h6-7,12H,5,8-11H2,1-4H3
InChIKeyOTKVZOSKUZCKAB-UHFFFAOYSA-N
XLogP4.04
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.93
LogP ≤ 54.04
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
trans-(1R,2R)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol
CID 118540774
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-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole
CID 118540377
2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfonyl)-1,3-benzoxazole
CID 118540673
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
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-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 161344212
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
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine
CID 152771033

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-7-(1-ethylpiperidin-4-yl)sulfonyl-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-6-chloro-7-(1-ethylpiperidin-4-yl)sulfonyl-1,3-benzoxazole (CID 130191282) is 2-tert-butyl-6-chloro-7-(1-ethylpiperidin-4-yl)sulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-6-chloro-7-(1-ethylpiperidin-4-yl)sulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-6-chloro-7-(1-ethylpiperidin-4-yl)sulfonyl-1,3-benzoxazole is CCN1CCC(S(=O)(=O)c2c(Cl)ccc3nc(C(C)(C)C)oc23)CC1.
What is the InChIKey of 2-tert-butyl-6-chloro-7-(1-ethylpiperidin-4-yl)sulfonyl-1,3-benzoxazole?
The InChIKey is OTKVZOSKUZCKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3S/c1-5-21-10-8-12(9-11-21)25(22,23)16-13(19)6-7-14-15(16)24-17(20-14)18(2,3)4/h6-7,12H,5,8-11H2,1-4H3.
What are the key properties of 2-tert-butyl-6-chloro-7-(1-ethylpiperidin-4-yl)sulfonyl-1,3-benzoxazole?
2-tert-butyl-6-chloro-7-(1-ethylpiperidin-4-yl)sulfonyl-1,3-benzoxazole has a molecular weight of 384.93 g/mol, XLogP of 4.04, 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-(1-ethylpiperidin-4-yl)sulfonyl-1,3-benzoxazole is sourced from PubChem (CID 130191282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).