2-[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]ethyl]isoindole-1,3-dione

C21H19ClN2O5S — CID 155248981

IUPAC2-[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]ethyl]isoindole-1,3-dione
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)CCN3C(=O)c4ccccc4C3=O)c2o1
InChIInChI=1S/C21H19ClN2O5S/c1-21(2,3)20-23-15-9-8-14(22)17(16(15)29-20)30(27,28)11-10-24-18(25)12-6-4-5-7-13(12)19(24)26/h4-9H,10-11H2,1-3H3
InChIKeyWWTZQGIMJJHTJK-UHFFFAOYSA-N
MW446.91 g/mol
LogP3.85
Rot. Bonds4

About 2-[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]ethyl]isoindole-1,3-dione

2-[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]ethyl]isoindole-1,3-dione (PubChem CID 155248981) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is 2-[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]ethyl]isoindole-1,3-dione
PubChem CID155248981
Molecular FormulaC21H19ClN2O5S
Molecular Weight446.91 g/mol
Exact Mass446.07
IUPAC Name2-[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]ethyl]isoindole-1,3-dione
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)CCN3C(=O)c4ccccc4C3=O)c2o1
InChIInChI=1S/C21H19ClN2O5S/c1-21(2,3)20-23-15-9-8-14(22)17(16(15)29-20)30(27,28)11-10-24-18(25)12-6-4-5-7-13(12)19(24)26/h4-9H,10-11H2,1-3H3
InChIKeyWWTZQGIMJJHTJK-UHFFFAOYSA-N
XLogP3.85
TPSA97.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(2-Chlorophenyl)methyl]-5-ethylsulfonyl-1,3-benzoxazole
CID 24970953
2-[(4-Chlorophenyl)methyl]-5-ethylsulfonyl-1,3-benzoxazole
CID 24970955
2-[(3S)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-ethylsulfonyl-1,3-benzoxazole
CID 51137131
(5Z)-5-[(2-chlorophenyl)methylidene]-3-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 2309674
2-Tert-butyl-6-chloro-7-(3,3-difluoropyrrolidin-1-yl)sulfonyl-1,3-benzoxazole
CID 118540346
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-Tert-butyl-6-chloro-7-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole
CID 118540377
2-tert-butyl-6-chloro-7-[(3R,4R)-4-fluorooxolan-3-yl]sulfonyl-1,3-benzoxazole
CID 118540394
2-tert-butyl-6-chloro-7-[(3R,4S)-4-fluorooxolan-3-yl]sulfonyl-1,3-benzoxazole
CID 118540396
2-Tert-butyl-6-chloro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanyl-1,3-benzoxazole
CID 118540422
Tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylate
CID 118540445
2-Tert-butyl-6-chloro-7-(fluoromethylsulfonyl)-1,3-benzoxazole
CID 118540447

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]ethyl]isoindole-1,3-dione (CID 155248981) is 2-[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]ethyl]isoindole-1,3-dione is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)CCN3C(=O)c4ccccc4C3=O)c2o1.
What is the InChIKey of 2-[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]ethyl]isoindole-1,3-dione?
The InChIKey is WWTZQGIMJJHTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c1-21(2,3)20-23-15-9-8-14(22)17(16(15)29-20)30(27,28)11-10-24-18(25)12-6-4-5-7-13(12)19(24)26/h4-9H,10-11H2,1-3H3.
What are the key properties of 2-[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]ethyl]isoindole-1,3-dione?
2-[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]ethyl]isoindole-1,3-dione has a molecular weight of 446.91 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 155248981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).