4-(1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane

C13H21N3O2S2 — CID 71860556

IUPAC4-(1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane
SMILESCn1cnc(S(=O)(=O)N2CCSC3(CCCCC3)C2)c1
InChIInChI=1S/C13H21N3O2S2/c1-15-9-12(14-11-15)20(17,18)16-7-8-19-13(10-16)5-3-2-4-6-13/h9,11H,2-8,10H2,1H3
InChIKeyLMRRYDKXZWQUAM-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.86
Rot. Bonds2

About 4-(1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane

4-(1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane (PubChem CID 71860556) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 4-(1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane
PubChem CID71860556
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Name4-(1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane
SMILESCn1cnc(S(=O)(=O)N2CCSC3(CCCCC3)C2)c1
InChIInChI=1S/C13H21N3O2S2/c1-15-9-12(14-11-15)20(17,18)16-7-8-19-13(10-16)5-3-2-4-6-13/h9,11H,2-8,10H2,1H3
InChIKeyLMRRYDKXZWQUAM-UHFFFAOYSA-N
XLogP1.86
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-((1,2-dimethyl-1H-imidazol-4-yl)sulfonyl)thiomorpholine
CID 72024489
8-((1-methyl-1H-imidazol-4-yl)sulfonyl)-1-oxa-4-thia-8-azaspiro[4.5]decane
CID 71806338
4-(1,2-Dimethylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane
CID 71975848
3-ethyl-N-methyl-N-(1-methylcyclopentyl)imidazole-4-sulfonamide
CID 137955579
(3S)-1-(3-ethylimidazol-4-yl)sulfonyl-3-methylpiperidine
CID 164631900
[4,4-Difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methanamine
CID 58561848
4,4-Difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile
CID 58561958
(3S,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonyl-4-propan-2-ylpiperidine
CID 177300111
(3S,4R)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonyl-4-propan-2-ylpiperidine
CID 177300148
(3R,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonyl-4-propan-2-ylpiperidine
CID 177300359
(3R,4R)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonyl-4-propan-2-ylpiperidine
CID 177300414
1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidine
CID 24229798

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane?
The IUPAC name of 4-(1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane (CID 71860556) is 4-(1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane.
What is the SMILES notation for 4-(1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane?
The canonical SMILES for 4-(1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane is Cn1cnc(S(=O)(=O)N2CCSC3(CCCCC3)C2)c1.
What is the InChIKey of 4-(1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane?
The InChIKey is LMRRYDKXZWQUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-15-9-12(14-11-15)20(17,18)16-7-8-19-13(10-16)5-3-2-4-6-13/h9,11H,2-8,10H2,1H3.
What are the key properties of 4-(1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane?
4-(1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane has a molecular weight of 315.46 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane is sourced from PubChem (CID 71860556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).