N-[2-oxo-2-(12-oxospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-yl)ethyl]methanesulfonamide

C22H33N3O5S — CID 133067600

IUPACN-[2-oxo-2-(12-oxospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-yl)ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCC(=O)N1CCC2(CCCCCCOc3ccccc3C(=O)NC2)CC1
InChIInChI=1S/C22H33N3O5S/c1-31(28,29)24-16-20(26)25-13-11-22(12-14-25)10-6-2-3-7-15-30-19-9-5-4-8-18(19)21(27)23-17-22/h4-5,8-9,24H,2-3,6-7,10-17H2,1H3,(H,23,27)
InChIKeyLTAIJLMMVXMYPI-UHFFFAOYSA-N
MW451.59 g/mol
LogP1.92
Rot. Bonds3

About N-[2-oxo-2-(12-oxospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-yl)ethyl]methanesulfonamide

N-[2-oxo-2-(12-oxospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-yl)ethyl]methanesulfonamide (PubChem CID 133067600) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-[2-oxo-2-(12-oxospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-oxo-2-(12-oxospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-yl)ethyl]methanesulfonamide
PubChem CID133067600
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC NameN-[2-oxo-2-(12-oxospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-yl)ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCC(=O)N1CCC2(CCCCCCOc3ccccc3C(=O)NC2)CC1
InChIInChI=1S/C22H33N3O5S/c1-31(28,29)24-16-20(26)25-13-11-22(12-14-25)10-6-2-3-7-15-30-19-9-5-4-8-18(19)21(27)23-17-22/h4-5,8-9,24H,2-3,6-7,10-17H2,1H3,(H,23,27)
InChIKeyLTAIJLMMVXMYPI-UHFFFAOYSA-N
XLogP1.92
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-oxo-2-(12-oxospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-yl)ethyl]methanesulfonamide with MolForge

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Related Compounds

1'-[2-(4-methylpiperidin-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one
CID 133067619
1'-[3-(5-methylpyrazol-1-yl)propanoyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one
CID 133070351
N-[2-oxo-2-[(7S)-2-oxospiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-1'-yl]ethyl]methanesulfonamide
CID 133071434
1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one
CID 133068989
1'-(oxane-4-carbonyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,3'-piperidine]-11-one
CID 133066338
14-chloro-1'-(2-phenylacetyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069148
1'-[2-(4-chlorophenoxy)acetyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one
CID 133066438
1'-[1-(2-fluorophenyl)cyclopentanecarbonyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one
CID 133070068
1'-(3-methyl-1,2-oxazole-5-carbonyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,3'-piperidine]-11-one
CID 133069012
1'-(4-chloro-1-propylpyrazole-3-carbonyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,3'-piperidine]-11-one
CID 133069426
N-[2-oxo-2-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethyl]methanesulfonamide
CID 110066697
1'-(3,4-dichlorobenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one
CID 110074856

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(12-oxospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-yl)ethyl]methanesulfonamide?
The IUPAC name of N-[2-oxo-2-(12-oxospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-yl)ethyl]methanesulfonamide (CID 133067600) is N-[2-oxo-2-(12-oxospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-yl)ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-oxo-2-(12-oxospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-yl)ethyl]methanesulfonamide?
The canonical SMILES for N-[2-oxo-2-(12-oxospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-yl)ethyl]methanesulfonamide is CS(=O)(=O)NCC(=O)N1CCC2(CCCCCCOc3ccccc3C(=O)NC2)CC1.
What is the InChIKey of N-[2-oxo-2-(12-oxospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-yl)ethyl]methanesulfonamide?
The InChIKey is LTAIJLMMVXMYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-31(28,29)24-16-20(26)25-13-11-22(12-14-25)10-6-2-3-7-15-30-19-9-5-4-8-18(19)21(27)23-17-22/h4-5,8-9,24H,2-3,6-7,10-17H2,1H3,(H,23,27).
What are the key properties of N-[2-oxo-2-(12-oxospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-yl)ethyl]methanesulfonamide?
N-[2-oxo-2-(12-oxospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-yl)ethyl]methanesulfonamide has a molecular weight of 451.59 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(12-oxospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 133067600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).