4-(6-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)aniline

C14H20N2O3S — CID 86790752

IUPAC4-(6-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)N2CCOC3(CCCC3)C2)cc1
InChIInChI=1S/C14H20N2O3S/c15-12-3-5-13(6-4-12)20(17,18)16-9-10-19-14(11-16)7-1-2-8-14/h3-6H,1-2,7-11,15H2
InChIKeyIVLZDDRTJGARDN-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.60
Rot. Bonds2

About 4-(6-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)aniline

4-(6-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)aniline (PubChem CID 86790752) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-(6-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)aniline.

Molecular Properties

Compound Name4-(6-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)aniline
PubChem CID86790752
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name4-(6-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)N2CCOC3(CCCC3)C2)cc1
InChIInChI=1S/C14H20N2O3S/c15-12-3-5-13(6-4-12)20(17,18)16-9-10-19-14(11-16)7-1-2-8-14/h3-6H,1-2,7-11,15H2
InChIKeyIVLZDDRTJGARDN-UHFFFAOYSA-N
XLogP1.60
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine
CID 165494337
4-[[4-(4-aminophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]aniline
CID 59565071
1-[4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 134077394
5-(1,9-dioxa-4-azaspiro[5.5]undecan-4-ylsulfonyl)pyridine-2-carboxylic acid
CID 138001404
1-[(6R)-8-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone
CID 97449128
4-(4,4-dimethylpiperidin-1-yl)sulfonylaniline
CID 62935826
4-[[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile
CID 95726512
4-(3,5-difluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 169160863
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline
CID 2052130
1-[8-(4-bromophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone
CID 172876331
(6S,10S)-4-(4-methylphenyl)sulfonyl-10-(2-methylpropyl)-1,9-dioxa-4-azaspiro[5.5]undecane
CID 134949531
(6S,10R)-10-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane
CID 134949524

Frequently Asked Questions

What is the IUPAC name of 4-(6-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)aniline?
The IUPAC name of 4-(6-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)aniline (CID 86790752) is 4-(6-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)aniline.
What is the SMILES notation for 4-(6-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)aniline?
The canonical SMILES for 4-(6-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)aniline is Nc1ccc(S(=O)(=O)N2CCOC3(CCCC3)C2)cc1.
What is the InChIKey of 4-(6-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)aniline?
The InChIKey is IVLZDDRTJGARDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c15-12-3-5-13(6-4-12)20(17,18)16-9-10-19-14(11-16)7-1-2-8-14/h3-6H,1-2,7-11,15H2.
What are the key properties of 4-(6-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)aniline?
4-(6-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)aniline has a molecular weight of 296.39 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)aniline is sourced from PubChem (CID 86790752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).