2-(4-methoxy-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane

C15H21N3O5S — CID 120718587

IUPAC2-(4-methoxy-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CCNCC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O5S/c1-23-12-2-3-14(13(10-12)18(19)20)24(21,22)17-9-6-15(11-17)4-7-16-8-5-15/h2-3,10,16H,4-9,11H2,1H3
InChIKeyXJDOTZKIXZYLGX-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.37
Rot. Bonds4

About 2-(4-methoxy-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane

2-(4-methoxy-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane (PubChem CID 120718587) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-(4-methoxy-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name2-(4-methoxy-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
PubChem CID120718587
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name2-(4-methoxy-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CCNCC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O5S/c1-23-12-2-3-14(13(10-12)18(19)20)24(21,22)17-9-6-15(11-17)4-7-16-8-5-15/h2-3,10,16H,4-9,11H2,1H3
InChIKeyXJDOTZKIXZYLGX-UHFFFAOYSA-N
XLogP1.37
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.37
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

2-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120718636
2-(2-methoxy-5-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718692
1-(4-methoxy-2-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969721
4-(4-methoxy-2-nitrophenyl)sulfonyl-1,4-thiazepane
CID 71941403
2-(2-methyl-6-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718601
1-(4-methoxy-2-nitrophenyl)sulfonylazetidin-3-amine
CID 65244885
2-(4-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718684
4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 55571141
(3R)-1-(4-methoxy-2-nitrophenyl)sulfonylpiperidin-3-amine
CID 28540026
(3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one
CID 99786942
2-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718665
1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 31758345

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane?
The IUPAC name of 2-(4-methoxy-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane (CID 120718587) is 2-(4-methoxy-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 2-(4-methoxy-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 2-(4-methoxy-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane is COc1ccc(S(=O)(=O)N2CCC3(CCNCC3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methoxy-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane?
The InChIKey is XJDOTZKIXZYLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-23-12-2-3-14(13(10-12)18(19)20)24(21,22)17-9-6-15(11-17)4-7-16-8-5-15/h2-3,10,16H,4-9,11H2,1H3.
What are the key properties of 2-(4-methoxy-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane?
2-(4-methoxy-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane has a molecular weight of 355.42 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 120718587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).