[4-(1-oxa-4,9-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl] cyanate

C14H17N3O4S — CID 144828045

IUPAC[4-(1-oxa-4,9-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl] cyanate
SMILESN#COc1ccc(S(=O)(=O)N2CCOC23CCCNC3)cc1
InChIInChI=1S/C14H17N3O4S/c15-11-20-12-2-4-13(5-3-12)22(18,19)17-8-9-21-14(17)6-1-7-16-10-14/h2-5,16H,1,6-10H2
InChIKeyVDXIPTNTYHSPHH-UHFFFAOYSA-N
MW323.37 g/mol
LogP0.65
Rot. Bonds3

About [4-(1-oxa-4,9-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl] cyanate

[4-(1-oxa-4,9-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl] cyanate (PubChem CID 144828045) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is [4-(1-oxa-4,9-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl] cyanate.

Molecular Properties

Compound Name[4-(1-oxa-4,9-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl] cyanate
PubChem CID144828045
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name[4-(1-oxa-4,9-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl] cyanate
SMILESN#COc1ccc(S(=O)(=O)N2CCOC23CCCNC3)cc1
InChIInChI=1S/C14H17N3O4S/c15-11-20-12-2-4-13(5-3-12)22(18,19)17-8-9-21-14(17)6-1-7-16-10-14/h2-5,16H,1,6-10H2
InChIKeyVDXIPTNTYHSPHH-UHFFFAOYSA-N
XLogP0.65
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenyl)sulfonyl-1-oxa-4-azaspiro[4.5]decane
CID 4220097
tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4,9-diazaspiro[4.5]decane-9-carboxylate;tert-butyl 1-oxa-4,9-diazaspiro[4.5]decane-9-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;4-(4-methoxyphenyl)sulfonyl-1-oxa-4,9-diazaspiro[4.5]decane
CID 159971484
4-(4-methoxyphenyl)sulfonyl-8-sulfanyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 122605910
4-(4-methoxyphenyl)sulfonyl-8-methylidene-1-oxa-4-aza-8-azoniaspiro[4.5]decane
CID 91177963
4-[[4-(4-aminophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]aniline
CID 59565071
8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 46195040
2-methoxy-1-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 7295622
2-(4-methoxyphenyl)-1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 22584149
tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
CID 52918623
1-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenoxy)ethanone
CID 20962498
2-(4-chlorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 20962437
tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4-azaspiro[4.5]decane-8-carboxylate
CID 90139073

Frequently Asked Questions

What is the IUPAC name of [4-(1-oxa-4,9-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl] cyanate?
The IUPAC name of [4-(1-oxa-4,9-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl] cyanate (CID 144828045) is [4-(1-oxa-4,9-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl] cyanate.
What is the SMILES notation for [4-(1-oxa-4,9-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl] cyanate?
The canonical SMILES for [4-(1-oxa-4,9-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl] cyanate is N#COc1ccc(S(=O)(=O)N2CCOC23CCCNC3)cc1.
What is the InChIKey of [4-(1-oxa-4,9-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl] cyanate?
The InChIKey is VDXIPTNTYHSPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c15-11-20-12-2-4-13(5-3-12)22(18,19)17-8-9-21-14(17)6-1-7-16-10-14/h2-5,16H,1,6-10H2.
What are the key properties of [4-(1-oxa-4,9-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl] cyanate?
[4-(1-oxa-4,9-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl] cyanate has a molecular weight of 323.37 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-oxa-4,9-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl] cyanate is sourced from PubChem (CID 144828045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).