3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]carbamoyl]benzenesulfonimidic acid

C22H25F3N4O4S — CID 157047149

IUPAC3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]carbamoyl]benzenesulfonimidic acid
SMILES[H]N=S(=O)(O)c1ccc(C(=O)Nc2cccc(OCCC(F)(F)F)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C22H25F3N4O4S/c23-22(24,25)10-13-33-19-3-1-2-18(27-19)28-20(30)16-5-4-15(34(26,31)32)14-17(16)29-11-8-21(6-7-21)9-12-29/h1-5,14H,6-13H2,(H2,26,31,32)(H,27,28,30)
InChIKeyGPESKOVQNDECFF-UHFFFAOYSA-N
MW498.53 g/mol
LogP4.92
Rot. Bonds7

About 3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]carbamoyl]benzenesulfonimidic acid

3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]carbamoyl]benzenesulfonimidic acid (PubChem CID 157047149) has the molecular formula C22H25F3N4O4S and a molecular weight of 498.53 g/mol. Its IUPAC name is 3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]carbamoyl]benzenesulfonimidic acid.

Molecular Properties

Compound Name3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]carbamoyl]benzenesulfonimidic acid
PubChem CID157047149
Molecular FormulaC22H25F3N4O4S
Molecular Weight498.53 g/mol
Exact Mass498.15
IUPAC Name3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]carbamoyl]benzenesulfonimidic acid
SMILES[H]N=S(=O)(O)c1ccc(C(=O)Nc2cccc(OCCC(F)(F)F)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C22H25F3N4O4S/c23-22(24,25)10-13-33-19-3-1-2-18(27-19)28-20(30)16-5-4-15(34(26,31)32)14-17(16)29-11-8-21(6-7-21)9-12-29/h1-5,14H,6-13H2,(H2,26,31,32)(H,27,28,30)
InChIKeyGPESKOVQNDECFF-UHFFFAOYSA-N
XLogP4.92
TPSA115.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]carbamoyl]benzenesulfonimidic acid?
The IUPAC name of 3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]carbamoyl]benzenesulfonimidic acid (CID 157047149) is 3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]carbamoyl]benzenesulfonimidic acid.
What is the SMILES notation for 3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]carbamoyl]benzenesulfonimidic acid?
The canonical SMILES for 3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]carbamoyl]benzenesulfonimidic acid is [H]N=S(=O)(O)c1ccc(C(=O)Nc2cccc(OCCC(F)(F)F)n2)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of 3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]carbamoyl]benzenesulfonimidic acid?
The InChIKey is GPESKOVQNDECFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O4S/c23-22(24,25)10-13-33-19-3-1-2-18(27-19)28-20(30)16-5-4-15(34(26,31)32)14-17(16)29-11-8-21(6-7-21)9-12-29/h1-5,14H,6-13H2,(H2,26,31,32)(H,27,28,30).
What are the key properties of 3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]carbamoyl]benzenesulfonimidic acid?
3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]carbamoyl]benzenesulfonimidic acid has a molecular weight of 498.53 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]carbamoyl]benzenesulfonimidic acid is sourced from PubChem (CID 157047149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).