N-[(5R,9R)-2-[(3-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)

C22H30F6N2O7S — CID 155849785

About N-[(5R,9R)-2-[(3-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)

N-[(5R,9R)-2-[(3-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155849785) has the molecular formula C22H30F6N2O7S and a molecular weight of 580.54 g/mol. Its IUPAC name is N-[(5R,9R)-2-[(3-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(5R,9R)-2-[(3-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155849785
• Molecular Formula: C22H30F6N2O7S
• Molecular Weight: 580.54 g/mol
• Exact Mass: 580.17
• IUPAC Name: N-[(5R,9R)-2-[(3-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCS(=O)(=O)N[C@@H]1CCO[C@]2(CCN(Cc3cccc(C)c3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H28N2O3S.2C2HF3O2/c1-3-24(21,22)19-17-7-10-23-18(12-17)8-9-20(14-18)13-16-6-4-5-15(2)11-16;2*3-2(4,5)1(6)7/h4-6,11,17,19H,3,7-10,12-14H2,1-2H3;2*(H,6,7)/t17-,18-;;/m1../s1
• InChIKey: PKJMMLMVIAALHT-RKDOVGOJSA-N
• XLogP: 3.32
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.54
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(5R,9R)-2-[(3-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[(5R,9R)-2-[(3-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid) (CID 155849785) is N-[(5R,9R)-2-[(3-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[(5R,9R)-2-[(3-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[(5R,9R)-2-[(3-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid) is CCS(=O)(=O)N[C@@H]1CCO[C@]2(CCN(Cc3cccc(C)c3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(5R,9R)-2-[(3-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PKJMMLMVIAALHT-RKDOVGOJSA-N. The full InChI is InChI=1S/C18H28N2O3S.2C2HF3O2/c1-3-24(21,22)19-17-7-10-23-18(12-17)8-9-20(14-18)13-16-6-4-5-15(2)11-16;2*3-2(4,5)1(6)7/h4-6,11,17,19H,3,7-10,12-14H2,1-2H3;2*(H,6,7)/t17-,18-;;/m1../s1.

What are the key properties of N-[(5R,9R)-2-[(3-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

N-[(5R,9R)-2-[(3-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 580.54 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R,9R)-2-[(3-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).