2-(chloromethyl)-4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.6]dodecane

C17H23ClN2O5S — CID 139247626

IUPAC2-(chloromethyl)-4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.6]dodecane
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CC(CCl)OC3(CCCCCC3)C2)cc1
InChIInChI=1S/C17H23ClN2O5S/c18-11-15-12-19(13-17(25-15)9-3-1-2-4-10-17)26(23,24)16-7-5-14(6-8-16)20(21)22/h5-8,15H,1-4,9-13H2
InChIKeyHUNLEUGNHHYWFN-UHFFFAOYSA-N
MW402.90 g/mol
LogP3.32
Rot. Bonds4

About 2-(chloromethyl)-4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.6]dodecane

2-(chloromethyl)-4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.6]dodecane (PubChem CID 139247626) has the molecular formula C17H23ClN2O5S and a molecular weight of 402.90 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.6]dodecane.

Molecular Properties

Compound Name2-(chloromethyl)-4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.6]dodecane
PubChem CID139247626
Molecular FormulaC17H23ClN2O5S
Molecular Weight402.90 g/mol
Exact Mass402.10
IUPAC Name2-(chloromethyl)-4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.6]dodecane
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CC(CCl)OC3(CCCCCC3)C2)cc1
InChIInChI=1S/C17H23ClN2O5S/c18-11-15-12-19(13-17(25-15)9-3-1-2-4-10-17)26(23,24)16-7-5-14(6-8-16)20(21)22/h5-8,15H,1-4,9-13H2
InChIKeyHUNLEUGNHHYWFN-UHFFFAOYSA-N
XLogP3.32
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[(6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(chloromethyl)-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methoxy]-dimethylsilane
CID 135069396
4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine
CID 165494337
6-(chloromethyl)-4-(3-chlorophenyl)sulfonyl-2,2-dimethylmorpholine
CID 114781786
(1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine
CID 99779560
3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120779851
(3S)-1-(4-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901
1-N,1-N,5-N,5-N-tetrafluoro-3,7-bis[(4-nitrophenyl)sulfonyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-1,5-diamine
CID 10627405
[(1R,6S)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]methanamine
CID 162367513
N-[(4-nitrophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896886
1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-4-nitrobenzene
CID 65007179
2-(4-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718684
1-(4-nitrophenyl)sulfonyl-3-phenyl-1-azaspiro[4.4]nonane
CID 122222398

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.6]dodecane?
The IUPAC name of 2-(chloromethyl)-4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.6]dodecane (CID 139247626) is 2-(chloromethyl)-4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.6]dodecane.
What is the SMILES notation for 2-(chloromethyl)-4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.6]dodecane?
The canonical SMILES for 2-(chloromethyl)-4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.6]dodecane is O=[N+]([O-])c1ccc(S(=O)(=O)N2CC(CCl)OC3(CCCCCC3)C2)cc1.
What is the InChIKey of 2-(chloromethyl)-4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.6]dodecane?
The InChIKey is HUNLEUGNHHYWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O5S/c18-11-15-12-19(13-17(25-15)9-3-1-2-4-10-17)26(23,24)16-7-5-14(6-8-16)20(21)22/h5-8,15H,1-4,9-13H2.
What are the key properties of 2-(chloromethyl)-4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.6]dodecane?
2-(chloromethyl)-4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.6]dodecane has a molecular weight of 402.90 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.6]dodecane is sourced from PubChem (CID 139247626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).