3-methoxy-8-(1-propan-2-ylimidazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane

C14H23N3O3S — CID 122255648

IUPAC3-methoxy-8-(1-propan-2-ylimidazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESCOC1CC2CCC(C1)N2S(=O)(=O)c1cn(C(C)C)cn1
InChIInChI=1S/C14H23N3O3S/c1-10(2)16-8-14(15-9-16)21(18,19)17-11-4-5-12(17)7-13(6-11)20-3/h8-13H,4-7H2,1-3H3
InChIKeyXBCSVCRLRQXFQD-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.79
Rot. Bonds4

About 3-methoxy-8-(1-propan-2-ylimidazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane

3-methoxy-8-(1-propan-2-ylimidazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 122255648) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-methoxy-8-(1-propan-2-ylimidazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-methoxy-8-(1-propan-2-ylimidazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID122255648
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name3-methoxy-8-(1-propan-2-ylimidazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESCOC1CC2CCC(C1)N2S(=O)(=O)c1cn(C(C)C)cn1
InChIInChI=1S/C14H23N3O3S/c1-10(2)16-8-14(15-9-16)21(18,19)17-11-4-5-12(17)7-13(6-11)20-3/h8-13H,4-7H2,1-3H3
InChIKeyXBCSVCRLRQXFQD-UHFFFAOYSA-N
XLogP1.79
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]morpholine-3,5-dione
CID 119105849
2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpyrrolidin-3-yl]triazole
CID 121178903
4-[(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyridine
CID 124590329
1-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]ethanol
CID 109379638
1-(1-propan-2-ylimidazol-4-yl)sulfonyl-4-(1,1,1-trifluoropropan-2-yl)piperazine
CID 126771185
5-fluoro-2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 119100778
(3aR,7aS)-2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99990220
4-bromo-1-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]pyrazole
CID 126901276
3-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]imidazolidine-2,4-dione
CID 121159679
2-methyl-3-[(3R)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyridine
CID 129329420
3-[(3R)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyridazine
CID 100625200
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 128984924

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-8-(1-propan-2-ylimidazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-methoxy-8-(1-propan-2-ylimidazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane (CID 122255648) is 3-methoxy-8-(1-propan-2-ylimidazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-methoxy-8-(1-propan-2-ylimidazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-methoxy-8-(1-propan-2-ylimidazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane is COC1CC2CCC(C1)N2S(=O)(=O)c1cn(C(C)C)cn1.
What is the InChIKey of 3-methoxy-8-(1-propan-2-ylimidazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is XBCSVCRLRQXFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-10(2)16-8-14(15-9-16)21(18,19)17-11-4-5-12(17)7-13(6-11)20-3/h8-13H,4-7H2,1-3H3.
What are the key properties of 3-methoxy-8-(1-propan-2-ylimidazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
3-methoxy-8-(1-propan-2-ylimidazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 313.42 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-8-(1-propan-2-ylimidazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 122255648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).