2-(1-methylimidazol-4-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)-2-azabicyclo[2.2.2]octane-6-carboxamide

C21H28N4O4S — CID 45482507

IUPAC2-(1-methylimidazol-4-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)-2-azabicyclo[2.2.2]octane-6-carboxamide
SMILESCC(C)Oc1ccc(NC(=O)C2CC3CCC2N(S(=O)(=O)c2cn(C)cn2)C3)cc1
InChIInChI=1S/C21H28N4O4S/c1-14(2)29-17-7-5-16(6-8-17)23-21(26)18-10-15-4-9-19(18)25(11-15)30(27,28)20-12-24(3)13-22-20/h5-8,12-15,18-19H,4,9-11H2,1-3H3,(H,23,26)
InChIKeyQSCFUZBKDKOVCC-UHFFFAOYSA-N
MW432.55 g/mol
LogP2.64
Rot. Bonds6

About 2-(1-methylimidazol-4-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)-2-azabicyclo[2.2.2]octane-6-carboxamide

2-(1-methylimidazol-4-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)-2-azabicyclo[2.2.2]octane-6-carboxamide (PubChem CID 45482507) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-(1-methylimidazol-4-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)-2-azabicyclo[2.2.2]octane-6-carboxamide.

Molecular Properties

Compound Name2-(1-methylimidazol-4-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)-2-azabicyclo[2.2.2]octane-6-carboxamide
PubChem CID45482507
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name2-(1-methylimidazol-4-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)-2-azabicyclo[2.2.2]octane-6-carboxamide
SMILESCC(C)Oc1ccc(NC(=O)C2CC3CCC2N(S(=O)(=O)c2cn(C)cn2)C3)cc1
InChIInChI=1S/C21H28N4O4S/c1-14(2)29-17-7-5-16(6-8-17)23-21(26)18-10-15-4-9-19(18)25(11-15)30(27,28)20-12-24(3)13-22-20/h5-8,12-15,18-19H,4,9-11H2,1-3H3,(H,23,26)
InChIKeyQSCFUZBKDKOVCC-UHFFFAOYSA-N
XLogP2.64
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-4-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)-2-azabicyclo[2.2.2]octane-6-carboxamide?
The IUPAC name of 2-(1-methylimidazol-4-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)-2-azabicyclo[2.2.2]octane-6-carboxamide (CID 45482507) is 2-(1-methylimidazol-4-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)-2-azabicyclo[2.2.2]octane-6-carboxamide.
What is the SMILES notation for 2-(1-methylimidazol-4-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)-2-azabicyclo[2.2.2]octane-6-carboxamide?
The canonical SMILES for 2-(1-methylimidazol-4-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)-2-azabicyclo[2.2.2]octane-6-carboxamide is CC(C)Oc1ccc(NC(=O)C2CC3CCC2N(S(=O)(=O)c2cn(C)cn2)C3)cc1.
What is the InChIKey of 2-(1-methylimidazol-4-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)-2-azabicyclo[2.2.2]octane-6-carboxamide?
The InChIKey is QSCFUZBKDKOVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-14(2)29-17-7-5-16(6-8-17)23-21(26)18-10-15-4-9-19(18)25(11-15)30(27,28)20-12-24(3)13-22-20/h5-8,12-15,18-19H,4,9-11H2,1-3H3,(H,23,26).
What are the key properties of 2-(1-methylimidazol-4-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)-2-azabicyclo[2.2.2]octane-6-carboxamide?
2-(1-methylimidazol-4-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)-2-azabicyclo[2.2.2]octane-6-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-4-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)-2-azabicyclo[2.2.2]octane-6-carboxamide is sourced from PubChem (CID 45482507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).