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

C21H25ClF3N3O5S — CID 88545007

About 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

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 (PubChem CID 88545007) has the molecular formula C21H25ClF3N3O5S and a molecular weight of 523.96 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 88545007
• Molecular Formula: C21H25ClF3N3O5S
• Molecular Weight: 523.96 g/mol
• Exact Mass: 523.12
• IUPAC Name: 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
• SMILES: CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CCC4(CC3)COCCN4C(=O)C(F)(F)F)c2o1
• InChI: InChI=1S/C21H25ClF3N3O5S/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/h4-5H,6-12H2,1-3H3
• InChIKey: VGWPHGYQLPZQDI-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 92.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.96
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 88545007) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CCC4(CC3)COCCN4C(=O)C(F)(F)F)c2o1.

What is the InChIKey of 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?

The InChIKey is VGWPHGYQLPZQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N3O5S/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/h4-5H,6-12H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 523.96 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 88545007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).