2-(2-methyl-6-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane

C15H21N3O4S — CID 120718601

IUPAC2-(2-methyl-6-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCC2(CCNCC2)C1
InChIInChI=1S/C15H21N3O4S/c1-12-3-2-4-13(18(19)20)14(12)23(21,22)17-10-7-15(11-17)5-8-16-9-6-15/h2-4,16H,5-11H2,1H3
InChIKeyUXFGKHKJJJMXTD-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.67
Rot. Bonds3

About 2-(2-methyl-6-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane

2-(2-methyl-6-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane (PubChem CID 120718601) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-(2-methyl-6-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name2-(2-methyl-6-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
PubChem CID120718601
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name2-(2-methyl-6-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCC2(CCNCC2)C1
InChIInChI=1S/C15H21N3O4S/c1-12-3-2-4-13(18(19)20)14(12)23(21,22)17-10-7-15(11-17)5-8-16-9-6-15/h2-4,16H,5-11H2,1H3
InChIKeyUXFGKHKJJJMXTD-UHFFFAOYSA-N
XLogP1.67
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120718636
2-(4-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718684
2-(4-methoxy-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718587
2-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718665
1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959318
(3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115302171
(3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962817
1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845195
2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120725621
2-(2-methoxy-5-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718692
(3aS,6aR)-2-(2-methyl-6-nitrophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679592
5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine
CID 79994162

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-6-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane?
The IUPAC name of 2-(2-methyl-6-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane (CID 120718601) is 2-(2-methyl-6-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 2-(2-methyl-6-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 2-(2-methyl-6-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCC2(CCNCC2)C1.
What is the InChIKey of 2-(2-methyl-6-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane?
The InChIKey is UXFGKHKJJJMXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-12-3-2-4-13(18(19)20)14(12)23(21,22)17-10-7-15(11-17)5-8-16-9-6-15/h2-4,16H,5-11H2,1H3.
What are the key properties of 2-(2-methyl-6-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane?
2-(2-methyl-6-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane has a molecular weight of 339.42 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-6-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 120718601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).