N-(9-benzyl-3-oxa-9-azaspiro[5.5]undecan-5-yl)methanesulfonamide;2,2,2-trifluoroacetic acid

C19H27F3N2O5S — CID 155833668

IUPACN-(9-benzyl-3-oxa-9-azaspiro[5.5]undecan-5-yl)methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC1COCCC12CCN(Cc1ccccc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3S.C2HF3O2/c1-23(20,21)18-16-14-22-12-9-17(16)7-10-19(11-8-17)13-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,16,18H,7-14H2,1H3;(H,6,7)
InChIKeyQWBQZNUDGXQVNR-UHFFFAOYSA-N
MW452.50 g/mol
LogP2.24
Rot. Bonds4

About N-(9-benzyl-3-oxa-9-azaspiro[5.5]undecan-5-yl)methanesulfonamide;2,2,2-trifluoroacetic acid

N-(9-benzyl-3-oxa-9-azaspiro[5.5]undecan-5-yl)methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155833668) has the molecular formula C19H27F3N2O5S and a molecular weight of 452.50 g/mol. Its IUPAC name is N-(9-benzyl-3-oxa-9-azaspiro[5.5]undecan-5-yl)methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(9-benzyl-3-oxa-9-azaspiro[5.5]undecan-5-yl)methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155833668
Molecular FormulaC19H27F3N2O5S
Molecular Weight452.50 g/mol
Exact Mass452.16
IUPAC NameN-(9-benzyl-3-oxa-9-azaspiro[5.5]undecan-5-yl)methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC1COCCC12CCN(Cc1ccccc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3S.C2HF3O2/c1-23(20,21)18-16-14-22-12-9-17(16)7-10-19(11-8-17)13-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,16,18H,7-14H2,1H3;(H,6,7)
InChIKeyQWBQZNUDGXQVNR-UHFFFAOYSA-N
XLogP2.24
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(9-benzyl-3-oxa-9-azaspiro[5.5]undecan-5-yl)methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(9-benzyl-3-oxa-9-azaspiro[5.5]undecan-5-yl)methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155833668) is N-(9-benzyl-3-oxa-9-azaspiro[5.5]undecan-5-yl)methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(9-benzyl-3-oxa-9-azaspiro[5.5]undecan-5-yl)methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(9-benzyl-3-oxa-9-azaspiro[5.5]undecan-5-yl)methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NC1COCCC12CCN(Cc1ccccc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-(9-benzyl-3-oxa-9-azaspiro[5.5]undecan-5-yl)methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is QWBQZNUDGXQVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S.C2HF3O2/c1-23(20,21)18-16-14-22-12-9-17(16)7-10-19(11-8-17)13-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,16,18H,7-14H2,1H3;(H,6,7).
What are the key properties of N-(9-benzyl-3-oxa-9-azaspiro[5.5]undecan-5-yl)methanesulfonamide;2,2,2-trifluoroacetic acid?
N-(9-benzyl-3-oxa-9-azaspiro[5.5]undecan-5-yl)methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 452.50 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-benzyl-3-oxa-9-azaspiro[5.5]undecan-5-yl)methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).