2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)ethanone;hydrochloride

C42H52Cl4F6N6O10S2 — CID 159609795

About 2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)ethanone;hydrochloride

2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)ethanone;hydrochloride (PubChem CID 159609795) has the molecular formula C42H52Cl4F6N6O10S2 and a molecular weight of 1120.84 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)ethanone;hydrochloride.

Molecular Properties

• Compound Name: 2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)ethanone;hydrochloride
• PubChem CID: 159609795
• Molecular Formula: C42H52Cl4F6N6O10S2
• Molecular Weight: 1120.84 g/mol
• Exact Mass: 1118.18
• IUPAC Name: 2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)ethanone;hydrochloride
• SMILES: CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)Cl)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CCC4(CC3)COCCN4C(=O)C(F)(F)F)c2o1.Cl.O=C(N1CCOCC12CCNCC2)C(F)(F)F
• InChI: InChI=1S/C21H25ClF3N3O5S.C11H11Cl2NO3S.C10H15F3N2O2.ClH/c1-19(2,3)17-26-14-5-4-13(22)16(15(14)33-17)34(30,31)27-8-6-20(7-9-27)12-32-11-10-28(20)18(29)21(23,24)25;1-11(2,3)10-14-7-5-4-6(12)9(8(7)17-10)18(13,15)16;11-10(12,13)8(16)15-5-6-17-7-9(15)1-3-14-4-2-9;/h4-5H,6-12H2,1-3H3;4-5H,1-3H3;14H,1-7H2;1H
• InChIKey: WOCMHPQLQWSDPE-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 194.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.84
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)ethanone;hydrochloride?

The IUPAC name of 2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)ethanone;hydrochloride (CID 159609795) is 2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)ethanone;hydrochloride.

What is the SMILES notation for 2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)ethanone;hydrochloride?

The canonical SMILES for 2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)ethanone;hydrochloride is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)Cl)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CCC4(CC3)COCCN4C(=O)C(F)(F)F)c2o1.Cl.O=C(N1CCOCC12CCNCC2)C(F)(F)F.

What is the InChIKey of 2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)ethanone;hydrochloride?

The InChIKey is WOCMHPQLQWSDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N3O5S.C11H11Cl2NO3S.C10H15F3N2O2.ClH/c1-19(2,3)17-26-14-5-4-13(22)16(15(14)33-17)34(30,31)27-8-6-20(7-9-27)12-32-11-10-28(20)18(29)21(23,24)25;1-11(2,3)10-14-7-5-4-6(12)9(8(7)17-10)18(13,15)16;11-10(12,13)8(16)15-5-6-17-7-9(15)1-3-14-4-2-9;/h4-5H,6-12H2,1-3H3;4-5H,1-3H3;14H,1-7H2;1H.

What are the key properties of 2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)ethanone;hydrochloride?

2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)ethanone;hydrochloride has a molecular weight of 1120.84 g/mol, XLogP of 8.38, 3 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;1-[9-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 159609795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).