11-pyridin-3-yl-2-thiophen-2-ylsulfonyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C20H24F3N3O5S2 — CID 118744907

IUPAC11-pyridin-3-yl-2-thiophen-2-ylsulfonyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1cccs1)N1CCCC2(COCCN(c3cccnc3)C2)C1
InChIInChI=1S/C18H23N3O3S2.C2HF3O2/c22-26(23,17-5-2-11-25-17)21-8-3-6-18(14-21)13-20(9-10-24-15-18)16-4-1-7-19-12-16;3-2(4,5)1(6)7/h1-2,4-5,7,11-12H,3,6,8-10,13-15H2;(H,6,7)
InChIKeyFWIUIGKHKWGNBU-UHFFFAOYSA-N
MW507.56 g/mol
LogP3.08
Rot. Bonds3

About 11-pyridin-3-yl-2-thiophen-2-ylsulfonyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

11-pyridin-3-yl-2-thiophen-2-ylsulfonyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 118744907) has the molecular formula C20H24F3N3O5S2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 11-pyridin-3-yl-2-thiophen-2-ylsulfonyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name11-pyridin-3-yl-2-thiophen-2-ylsulfonyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID118744907
Molecular FormulaC20H24F3N3O5S2
Molecular Weight507.56 g/mol
Exact Mass507.11
IUPAC Name11-pyridin-3-yl-2-thiophen-2-ylsulfonyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1cccs1)N1CCCC2(COCCN(c3cccnc3)C2)C1
InChIInChI=1S/C18H23N3O3S2.C2HF3O2/c22-26(23,17-5-2-11-25-17)21-8-3-6-18(14-21)13-20(9-10-24-15-18)16-4-1-7-19-12-16;3-2(4,5)1(6)7/h1-2,4-5,7,11-12H,3,6,8-10,13-15H2;(H,6,7)
InChIKeyFWIUIGKHKWGNBU-UHFFFAOYSA-N
XLogP3.08
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 11-pyridin-3-yl-2-thiophen-2-ylsulfonyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 11-pyridin-3-yl-2-thiophen-2-ylsulfonyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 118744907) is 11-pyridin-3-yl-2-thiophen-2-ylsulfonyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 11-pyridin-3-yl-2-thiophen-2-ylsulfonyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 11-pyridin-3-yl-2-thiophen-2-ylsulfonyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1cccs1)N1CCCC2(COCCN(c3cccnc3)C2)C1.
What is the InChIKey of 11-pyridin-3-yl-2-thiophen-2-ylsulfonyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is FWIUIGKHKWGNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2.C2HF3O2/c22-26(23,17-5-2-11-25-17)21-8-3-6-18(14-21)13-20(9-10-24-15-18)16-4-1-7-19-12-16;3-2(4,5)1(6)7/h1-2,4-5,7,11-12H,3,6,8-10,13-15H2;(H,6,7).
What are the key properties of 11-pyridin-3-yl-2-thiophen-2-ylsulfonyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
11-pyridin-3-yl-2-thiophen-2-ylsulfonyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 507.56 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-pyridin-3-yl-2-thiophen-2-ylsulfonyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).