3-(1-methylimidazol-4-yl)sulfonyl-8-oxa-3-azaspiro[5.6]dodec-10-ene

C14H21N3O3S — CID 155984004

IUPAC3-(1-methylimidazol-4-yl)sulfonyl-8-oxa-3-azaspiro[5.6]dodec-10-ene
SMILESCn1cnc(S(=O)(=O)N2CCC3(CC=CCOC3)CC2)c1
InChIInChI=1S/C14H21N3O3S/c1-16-10-13(15-12-16)21(18,19)17-7-5-14(6-8-17)4-2-3-9-20-11-14/h2-3,10,12H,4-9,11H2,1H3
InChIKeyIFRPOXMTEGSZJD-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.17
Rot. Bonds2

About 3-(1-methylimidazol-4-yl)sulfonyl-8-oxa-3-azaspiro[5.6]dodec-10-ene

3-(1-methylimidazol-4-yl)sulfonyl-8-oxa-3-azaspiro[5.6]dodec-10-ene (PubChem CID 155984004) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-(1-methylimidazol-4-yl)sulfonyl-8-oxa-3-azaspiro[5.6]dodec-10-ene.

Molecular Properties

Compound Name3-(1-methylimidazol-4-yl)sulfonyl-8-oxa-3-azaspiro[5.6]dodec-10-ene
PubChem CID155984004
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name3-(1-methylimidazol-4-yl)sulfonyl-8-oxa-3-azaspiro[5.6]dodec-10-ene
SMILESCn1cnc(S(=O)(=O)N2CCC3(CC=CCOC3)CC2)c1
InChIInChI=1S/C14H21N3O3S/c1-16-10-13(15-12-16)21(18,19)17-7-5-14(6-8-17)4-2-3-9-20-11-14/h2-3,10,12H,4-9,11H2,1H3
InChIKeyIFRPOXMTEGSZJD-UHFFFAOYSA-N
XLogP1.17
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-10-(1-methylimidazol-4-yl)sulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131660489
(5R)-2-methyl-10-(1-methylimidazol-4-yl)sulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97471958
2-(1-methylimidazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718639
1-(1-methylimidazol-4-yl)sulfonylpiperazine
CID 20735186
4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 80673248
1-(1-methylimidazol-4-yl)sulfonylpiperazine;hydrochloride
CID 66934082
4-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbothioamide
CID 107161341
(4R)-2-methyl-9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane
CID 97455008
N'-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108956
(3R)-3-methoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane
CID 97450737
3-methyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63149609
3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-ol
CID 113343875

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-4-yl)sulfonyl-8-oxa-3-azaspiro[5.6]dodec-10-ene?
The IUPAC name of 3-(1-methylimidazol-4-yl)sulfonyl-8-oxa-3-azaspiro[5.6]dodec-10-ene (CID 155984004) is 3-(1-methylimidazol-4-yl)sulfonyl-8-oxa-3-azaspiro[5.6]dodec-10-ene.
What is the SMILES notation for 3-(1-methylimidazol-4-yl)sulfonyl-8-oxa-3-azaspiro[5.6]dodec-10-ene?
The canonical SMILES for 3-(1-methylimidazol-4-yl)sulfonyl-8-oxa-3-azaspiro[5.6]dodec-10-ene is Cn1cnc(S(=O)(=O)N2CCC3(CC=CCOC3)CC2)c1.
What is the InChIKey of 3-(1-methylimidazol-4-yl)sulfonyl-8-oxa-3-azaspiro[5.6]dodec-10-ene?
The InChIKey is IFRPOXMTEGSZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-16-10-13(15-12-16)21(18,19)17-7-5-14(6-8-17)4-2-3-9-20-11-14/h2-3,10,12H,4-9,11H2,1H3.
What are the key properties of 3-(1-methylimidazol-4-yl)sulfonyl-8-oxa-3-azaspiro[5.6]dodec-10-ene?
3-(1-methylimidazol-4-yl)sulfonyl-8-oxa-3-azaspiro[5.6]dodec-10-ene has a molecular weight of 311.41 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-4-yl)sulfonyl-8-oxa-3-azaspiro[5.6]dodec-10-ene is sourced from PubChem (CID 155984004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).