N-[2-(4-fluorophenyl)sulfonylethyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide

C28H36FN3O5S — CID 133068487

IUPACN-[2-(4-fluorophenyl)sulfonylethyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
SMILESO=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)NCCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H36FN3O5S/c29-23-8-10-24(11-9-23)38(35,36)20-16-30-26(33)21-32-17-13-28(14-18-32)12-4-3-6-22-5-1-2-7-25(22)37-19-15-31-27(28)34/h1-2,5,7-11H,3-4,6,12-21H2,(H,30,33)(H,31,34)
InChIKeySGDDVKAKZRNDMH-UHFFFAOYSA-N
MW545.68 g/mol
LogP2.72
Rot. Bonds6

About N-[2-(4-fluorophenyl)sulfonylethyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide

N-[2-(4-fluorophenyl)sulfonylethyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide (PubChem CID 133068487) has the molecular formula C28H36FN3O5S and a molecular weight of 545.68 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)sulfonylethyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)sulfonylethyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
PubChem CID133068487
Molecular FormulaC28H36FN3O5S
Molecular Weight545.68 g/mol
Exact Mass545.24
IUPAC NameN-[2-(4-fluorophenyl)sulfonylethyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
SMILESO=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)NCCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H36FN3O5S/c29-23-8-10-24(11-9-23)38(35,36)20-16-30-26(33)21-32-17-13-28(14-18-32)12-4-3-6-22-5-1-2-7-25(22)37-19-15-31-27(28)34/h1-2,5,7-11H,3-4,6,12-21H2,(H,30,33)(H,31,34)
InChIKeySGDDVKAKZRNDMH-UHFFFAOYSA-N
XLogP2.72
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(4-fluorophenyl)sulfonylethyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-fluorophenyl)-2-methylpropyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
CID 133068438
ethyl 2-[[2-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl)acetyl]amino]acetate
CID 110074739
2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide
CID 110064525
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
CID 133068415
N-(2,5-dimethylphenyl)-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
CID 133072580
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)acetamide
CID 110064527
N-[(4-fluorophenyl)methyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)acetamide
CID 175655773
2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-N-propylacetamide
CID 110074660
N-(4-fluorophenyl)-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)acetamide
CID 133072850
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)ethyl]propanamide
CID 133065857
1'-[2-[4-(1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133068893
N-[2-(4-fluorophenyl)ethyl]-2-[(5R)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]acetamide
CID 97119496

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)sulfonylethyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide?
The IUPAC name of N-[2-(4-fluorophenyl)sulfonylethyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide (CID 133068487) is N-[2-(4-fluorophenyl)sulfonylethyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)sulfonylethyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)sulfonylethyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide is O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)NCCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)sulfonylethyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide?
The InChIKey is SGDDVKAKZRNDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O5S/c29-23-8-10-24(11-9-23)38(35,36)20-16-30-26(33)21-32-17-13-28(14-18-32)12-4-3-6-22-5-1-2-7-25(22)37-19-15-31-27(28)34/h1-2,5,7-11H,3-4,6,12-21H2,(H,30,33)(H,31,34).
What are the key properties of N-[2-(4-fluorophenyl)sulfonylethyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide?
N-[2-(4-fluorophenyl)sulfonylethyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide has a molecular weight of 545.68 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)sulfonylethyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide is sourced from PubChem (CID 133068487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).