N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C24H29F3N2O4S — CID 155864959

IUPACN-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NC1CC2(CCN(CCc3ccccc3)CC2)C1)c1ccccc1
InChIInChI=1S/C22H28N2O2S.C2HF3O2/c25-27(26,21-9-5-2-6-10-21)23-20-17-22(18-20)12-15-24(16-13-22)14-11-19-7-3-1-4-8-19;3-2(4,5)1(6)7/h1-10,20,23H,11-18H2;(H,6,7)
InChIKeyUHOFVWCNGCPYGI-UHFFFAOYSA-N
MW498.57 g/mol
LogP4.09
Rot. Bonds6

About N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155864959) has the molecular formula C24H29F3N2O4S and a molecular weight of 498.57 g/mol. Its IUPAC name is N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155864959
Molecular FormulaC24H29F3N2O4S
Molecular Weight498.57 g/mol
Exact Mass498.18
IUPAC NameN-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NC1CC2(CCN(CCc3ccccc3)CC2)C1)c1ccccc1
InChIInChI=1S/C22H28N2O2S.C2HF3O2/c25-27(26,21-9-5-2-6-10-21)23-20-17-22(18-20)12-15-24(16-13-22)14-11-19-7-3-1-4-8-19;3-2(4,5)1(6)7/h1-10,20,23H,11-18H2;(H,6,7)
InChIKeyUHOFVWCNGCPYGI-UHFFFAOYSA-N
XLogP4.09
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 155864959) is N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(NC1CC2(CCN(CCc3ccccc3)CC2)C1)c1ccccc1.
What is the InChIKey of N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is UHOFVWCNGCPYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S.C2HF3O2/c25-27(26,21-9-5-2-6-10-21)23-20-17-22(18-20)12-15-24(16-13-22)14-11-19-7-3-1-4-8-19;3-2(4,5)1(6)7/h1-10,20,23H,11-18H2;(H,6,7).
What are the key properties of N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 498.57 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).