4-(1,2-dimethylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane

C14H23N3O2S2 — CID 71975848

IUPAC4-(1,2-dimethylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane
SMILESCc1nc(S(=O)(=O)N2CCSC3(CCCCC3)C2)cn1C
InChIInChI=1S/C14H23N3O2S2/c1-12-15-13(10-16(12)2)21(18,19)17-8-9-20-14(11-17)6-4-3-5-7-14/h10H,3-9,11H2,1-2H3
InChIKeyIQFYEVLYRDKFPA-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.17
Rot. Bonds2

About 4-(1,2-dimethylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane

4-(1,2-dimethylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane (PubChem CID 71975848) has the molecular formula C14H23N3O2S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 4-(1,2-dimethylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(1,2-dimethylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane
PubChem CID71975848
Molecular FormulaC14H23N3O2S2
Molecular Weight329.49 g/mol
Exact Mass329.12
IUPAC Name4-(1,2-dimethylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane
SMILESCc1nc(S(=O)(=O)N2CCSC3(CCCCC3)C2)cn1C
InChIInChI=1S/C14H23N3O2S2/c1-12-15-13(10-16(12)2)21(18,19)17-8-9-20-14(11-17)6-4-3-5-7-14/h10H,3-9,11H2,1-2H3
InChIKeyIQFYEVLYRDKFPA-UHFFFAOYSA-N
XLogP2.17
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dimethylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane?
The IUPAC name of 4-(1,2-dimethylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane (CID 71975848) is 4-(1,2-dimethylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane.
What is the SMILES notation for 4-(1,2-dimethylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane?
The canonical SMILES for 4-(1,2-dimethylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane is Cc1nc(S(=O)(=O)N2CCSC3(CCCCC3)C2)cn1C.
What is the InChIKey of 4-(1,2-dimethylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane?
The InChIKey is IQFYEVLYRDKFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S2/c1-12-15-13(10-16(12)2)21(18,19)17-8-9-20-14(11-17)6-4-3-5-7-14/h10H,3-9,11H2,1-2H3.
What are the key properties of 4-(1,2-dimethylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane?
4-(1,2-dimethylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane has a molecular weight of 329.49 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dimethylimidazol-4-yl)sulfonyl-1-thia-4-azaspiro[5.5]undecane is sourced from PubChem (CID 71975848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).