3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C21H29F6N3O7S — CID 155857687

About 3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155857687) has the molecular formula C21H29F6N3O7S and a molecular weight of 581.53 g/mol. Its IUPAC name is 3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155857687
• Molecular Formula: C21H29F6N3O7S
• Molecular Weight: 581.53 g/mol
• Exact Mass: 581.16
• IUPAC Name: 3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCS(=O)(=O)N1CCC2(CC1)COCCN(Cc1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H27N3O3S.2C2HF3O2/c1-2-24(21,22)20-8-5-17(6-9-20)14-19(10-11-23-15-17)13-16-4-3-7-18-12-16;2*3-2(4,5)1(6)7/h3-4,7,12H,2,5-6,8-11,13-15H2,1H3;2*(H,6,7)
• InChIKey: GASSGRSEMUUUCZ-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 137.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.53
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 155857687) is 3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is CCS(=O)(=O)N1CCC2(CC1)COCCN(Cc1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GASSGRSEMUUUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S.2C2HF3O2/c1-2-24(21,22)20-8-5-17(6-9-20)14-19(10-11-23-15-17)13-16-4-3-7-18-12-16;2*3-2(4,5)1(6)7/h3-4,7,12H,2,5-6,8-11,13-15H2,1H3;2*(H,6,7).

What are the key properties of 3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?

3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 581.53 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155857687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).