2-(3-fluorophenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C22H30F4N2O5S — CID 155826349

IUPAC2-(3-fluorophenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1cccc(F)c1)N1CCC2(CCCN(CC3CCOCC3)C2)C1
InChIInChI=1S/C20H29FN2O3S.C2HF3O2/c21-18-3-1-4-19(13-18)27(24,25)23-10-8-20(16-23)7-2-9-22(15-20)14-17-5-11-26-12-6-17;3-2(4,5)1(6)7/h1,3-4,13,17H,2,5-12,14-16H2;(H,6,7)
InChIKeyGOGHJQQMHSPQKE-UHFFFAOYSA-N
MW510.55 g/mol
LogP3.36
Rot. Bonds4

About 2-(3-fluorophenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

2-(3-fluorophenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155826349) has the molecular formula C22H30F4N2O5S and a molecular weight of 510.55 g/mol. Its IUPAC name is 2-(3-fluorophenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155826349
Molecular FormulaC22H30F4N2O5S
Molecular Weight510.55 g/mol
Exact Mass510.18
IUPAC Name2-(3-fluorophenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1cccc(F)c1)N1CCC2(CCCN(CC3CCOCC3)C2)C1
InChIInChI=1S/C20H29FN2O3S.C2HF3O2/c21-18-3-1-4-19(13-18)27(24,25)23-10-8-20(16-23)7-2-9-22(15-20)14-17-5-11-26-12-6-17;3-2(4,5)1(6)7/h1,3-4,13,17H,2,5-12,14-16H2;(H,6,7)
InChIKeyGOGHJQQMHSPQKE-UHFFFAOYSA-N
XLogP3.36
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-fluorophenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155826349) is 2-(3-fluorophenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-fluorophenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-fluorophenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1cccc(F)c1)N1CCC2(CCCN(CC3CCOCC3)C2)C1.
What is the InChIKey of 2-(3-fluorophenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is GOGHJQQMHSPQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O3S.C2HF3O2/c21-18-3-1-4-19(13-18)27(24,25)23-10-8-20(16-23)7-2-9-22(15-20)14-17-5-11-26-12-6-17;3-2(4,5)1(6)7/h1,3-4,13,17H,2,5-12,14-16H2;(H,6,7).
What are the key properties of 2-(3-fluorophenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
2-(3-fluorophenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 510.55 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).