N-[2-oxo-2-[(9E)-4-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,3'-piperidine]-1'-yl]ethyl]methanesulfonamide

C21H29N3O5S — CID 110063487

IUPACN-[2-oxo-2-[(9E)-4-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,3'-piperidine]-1'-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCC(=O)N1CCCC2(C/C=C/Cc3ccccc3OCC(=O)NC2)C1
InChIInChI=1S/C21H29N3O5S/c1-30(27,28)23-13-20(26)24-12-6-11-21(16-24)10-5-4-8-17-7-2-3-9-18(17)29-14-19(25)22-15-21/h2-5,7,9,23H,6,8,10-16H2,1H3,(H,22,25)/b5-4+
InChIKeyDNWKXZPMHNMHDV-SNAWJCMRSA-N
MW435.55 g/mol
LogP0.84
Rot. Bonds3

About N-[2-oxo-2-[(9E)-4-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,3'-piperidine]-1'-yl]ethyl]methanesulfonamide

N-[2-oxo-2-[(9E)-4-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,3'-piperidine]-1'-yl]ethyl]methanesulfonamide (PubChem CID 110063487) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[2-oxo-2-[(9E)-4-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,3'-piperidine]-1'-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-oxo-2-[(9E)-4-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,3'-piperidine]-1'-yl]ethyl]methanesulfonamide
PubChem CID110063487
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC NameN-[2-oxo-2-[(9E)-4-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,3'-piperidine]-1'-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCC(=O)N1CCCC2(C/C=C/Cc3ccccc3OCC(=O)NC2)C1
InChIInChI=1S/C21H29N3O5S/c1-30(27,28)23-13-20(26)24-12-6-11-21(16-24)10-5-4-8-17-7-2-3-9-18(17)29-14-19(25)22-15-21/h2-5,7,9,23H,6,8,10-16H2,1H3,(H,22,25)/b5-4+
InChIKeyDNWKXZPMHNMHDV-SNAWJCMRSA-N
XLogP0.84
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[2-oxo-2-[(9E)-4-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,3'-piperidine]-1'-yl]ethyl]methanesulfonamide with MolForge

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Related Compounds

(9E)-1'-(3-pyridin-3-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one
CID 110063234
1'-(2-fluorophenyl)sulfonylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one
CID 171146957
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
(9E)-1'-(6-methylimidazo[1,2-a]pyridine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one
CID 110063241
2-[(12E)-4,9-dioxospiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraene-10,4'-piperidine]-1'-yl]-N-methylacetamide
CID 110063491
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
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
(9R,10S)-9,10-dihydroxy-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110065368
N-[2-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 99808104
(9R,10S)-9,10-dihydroxy-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110065392
N-methyl-3-oxo-2,7-diazaspiro[4.5]decane-7-carboxamide
CID 127368537
N-[2-oxo-2-(2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethyl]methanesulfonamide
CID 135106933

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[(9E)-4-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,3'-piperidine]-1'-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-oxo-2-[(9E)-4-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,3'-piperidine]-1'-yl]ethyl]methanesulfonamide (CID 110063487) is N-[2-oxo-2-[(9E)-4-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,3'-piperidine]-1'-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-oxo-2-[(9E)-4-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,3'-piperidine]-1'-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-oxo-2-[(9E)-4-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,3'-piperidine]-1'-yl]ethyl]methanesulfonamide is CS(=O)(=O)NCC(=O)N1CCCC2(C/C=C/Cc3ccccc3OCC(=O)NC2)C1.
What is the InChIKey of N-[2-oxo-2-[(9E)-4-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,3'-piperidine]-1'-yl]ethyl]methanesulfonamide?
The InChIKey is DNWKXZPMHNMHDV-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-30(27,28)23-13-20(26)24-12-6-11-21(16-24)10-5-4-8-17-7-2-3-9-18(17)29-14-19(25)22-15-21/h2-5,7,9,23H,6,8,10-16H2,1H3,(H,22,25)/b5-4+.
What are the key properties of N-[2-oxo-2-[(9E)-4-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,3'-piperidine]-1'-yl]ethyl]methanesulfonamide?
N-[2-oxo-2-[(9E)-4-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,3'-piperidine]-1'-yl]ethyl]methanesulfonamide has a molecular weight of 435.55 g/mol, XLogP of 0.84, 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-[(9E)-4-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,3'-piperidine]-1'-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 110063487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).