4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine

C15H21N3O5S — CID 165494337

IUPAC4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine
SMILESNC1CCC2(CC1)CN(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CCO2
InChIInChI=1S/C15H21N3O5S/c16-12-5-7-15(8-6-12)11-17(9-10-23-15)24(21,22)14-3-1-13(2-4-14)18(19)20/h1-4,12H,5-11,16H2
InChIKeyBYJMXGTTXVVTOD-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.26
Rot. Bonds3

About 4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine

4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine (PubChem CID 165494337) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is 4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine.

Molecular Properties

Compound Name4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine
PubChem CID165494337
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine
SMILESNC1CCC2(CC1)CN(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CCO2
InChIInChI=1S/C15H21N3O5S/c16-12-5-7-15(8-6-12)11-17(9-10-23-15)24(21,22)14-3-1-13(2-4-14)18(19)20/h1-4,12H,5-11,16H2
InChIKeyBYJMXGTTXVVTOD-UHFFFAOYSA-N
XLogP1.26
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120779851
4-(6-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)aniline
CID 86790752
4-methylsulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine
CID 165463206
4-cyclopentylsulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine
CID 165477996
4-(4-nitrophenyl)sulfonyl-1-(oxan-4-yl)piperazin-2-one
CID 67085165
(1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine
CID 99779560
3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 79867888
2-(4-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718684
2-(chloromethyl)-4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.6]dodecane
CID 139247626
N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817
2-(4-morpholin-4-ylsulfonylphenyl)-1-(4-nitrophenyl)cyclobutane-1-carboxylic acid
CID 19599596
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine?
The IUPAC name of 4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine (CID 165494337) is 4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine.
What is the SMILES notation for 4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine?
The canonical SMILES for 4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine is NC1CCC2(CC1)CN(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CCO2.
What is the InChIKey of 4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine?
The InChIKey is BYJMXGTTXVVTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S/c16-12-5-7-15(8-6-12)11-17(9-10-23-15)24(21,22)14-3-1-13(2-4-14)18(19)20/h1-4,12H,5-11,16H2.
What are the key properties of 4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine?
4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine has a molecular weight of 355.42 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine is sourced from PubChem (CID 165494337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).