N-[[(5R,7R)-2-methyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C18H25F3N2O5S — CID 155831764

IUPACN-[[(5R,7R)-2-methyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCN1CC[C@]2(CCC[C@H](CNS(=O)(=O)c3ccccc3)O2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O3S.C2HF3O2/c1-18-11-10-16(13-18)9-5-6-14(21-16)12-17-22(19,20)15-7-3-2-4-8-15;3-2(4,5)1(6)7/h2-4,7-8,14,17H,5-6,9-13H2,1H3;(H,6,7)/t14-,16-;/m1./s1
InChIKeySXTPISCIIFLEHZ-VNYZMKMESA-N
MW438.47 g/mol
LogP2.24
Rot. Bonds4

About N-[[(5R,7R)-2-methyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-[[(5R,7R)-2-methyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155831764) has the molecular formula C18H25F3N2O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is N-[[(5R,7R)-2-methyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(5R,7R)-2-methyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155831764
Molecular FormulaC18H25F3N2O5S
Molecular Weight438.47 g/mol
Exact Mass438.14
IUPAC NameN-[[(5R,7R)-2-methyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCN1CC[C@]2(CCC[C@H](CNS(=O)(=O)c3ccccc3)O2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O3S.C2HF3O2/c1-18-11-10-16(13-18)9-5-6-14(21-16)12-17-22(19,20)15-7-3-2-4-8-15;3-2(4,5)1(6)7/h2-4,7-8,14,17H,5-6,9-13H2,1H3;(H,6,7)/t14-,16-;/m1./s1
InChIKeySXTPISCIIFLEHZ-VNYZMKMESA-N
XLogP2.24
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
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-[[(5R,7R)-2-methyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(5R,7R)-2-methyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 155831764) is N-[[(5R,7R)-2-methyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(5R,7R)-2-methyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(5R,7R)-2-methyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is CN1CC[C@]2(CCC[C@H](CNS(=O)(=O)c3ccccc3)O2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(5R,7R)-2-methyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is SXTPISCIIFLEHZ-VNYZMKMESA-N. The full InChI is InChI=1S/C16H24N2O3S.C2HF3O2/c1-18-11-10-16(13-18)9-5-6-14(21-16)12-17-22(19,20)15-7-3-2-4-8-15;3-2(4,5)1(6)7/h2-4,7-8,14,17H,5-6,9-13H2,1H3;(H,6,7)/t14-,16-;/m1./s1.
What are the key properties of N-[[(5R,7R)-2-methyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(5R,7R)-2-methyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 438.47 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-[[(5R,7R)-2-methyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).