4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[4.5]decane

C12H18ClN3O2S2 — CID 154756314

IUPAC4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[4.5]decane
SMILESCn1cnc(S(=O)(=O)N2CCSC23CCCCC3)c1Cl
InChIInChI=1S/C12H18ClN3O2S2/c1-15-9-14-11(10(15)13)20(17,18)16-7-8-19-12(16)5-3-2-4-6-12/h9H,2-8H2,1H3
InChIKeyCXYUYNIDJUHFOG-UHFFFAOYSA-N
MW335.88 g/mol
LogP2.47
Rot. Bonds2

About 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[4.5]decane

4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[4.5]decane (PubChem CID 154756314) has the molecular formula C12H18ClN3O2S2 and a molecular weight of 335.88 g/mol. Its IUPAC name is 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[4.5]decane.

Molecular Properties

Compound Name4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[4.5]decane
PubChem CID154756314
Molecular FormulaC12H18ClN3O2S2
Molecular Weight335.88 g/mol
Exact Mass335.05
IUPAC Name4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[4.5]decane
SMILESCn1cnc(S(=O)(=O)N2CCSC23CCCCC3)c1Cl
InChIInChI=1S/C12H18ClN3O2S2/c1-15-9-14-11(10(15)13)20(17,18)16-7-8-19-12(16)5-3-2-4-6-12/h9H,2-8H2,1H3
InChIKeyCXYUYNIDJUHFOG-UHFFFAOYSA-N
XLogP2.47
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[4.5]decane?
The IUPAC name of 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[4.5]decane (CID 154756314) is 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[4.5]decane.
What is the SMILES notation for 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[4.5]decane?
The canonical SMILES for 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[4.5]decane is Cn1cnc(S(=O)(=O)N2CCSC23CCCCC3)c1Cl.
What is the InChIKey of 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[4.5]decane?
The InChIKey is CXYUYNIDJUHFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2S2/c1-15-9-14-11(10(15)13)20(17,18)16-7-8-19-12(16)5-3-2-4-6-12/h9H,2-8H2,1H3.
What are the key properties of 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[4.5]decane?
4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[4.5]decane has a molecular weight of 335.88 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[4.5]decane is sourced from PubChem (CID 154756314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).