(1R,2R,4R)-N-(1-methylpyrazol-4-yl)sulfonylbicyclo[2.2.2]oct-5-ene-2-carboxamide

C13H17N3O3S — CID 166240630

IUPAC(1R,2R,4R)-N-(1-methylpyrazol-4-yl)sulfonylbicyclo[2.2.2]oct-5-ene-2-carboxamide
SMILESCn1cc(S(=O)(=O)NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)cn1
InChIInChI=1S/C13H17N3O3S/c1-16-8-11(7-14-16)20(18,19)15-13(17)12-6-9-2-4-10(12)5-3-9/h2,4,7-10,12H,3,5-6H2,1H3,(H,15,17)/t9-,10+,12-/m1/s1
InChIKeyMHWYVCVSNLXNJM-JFGNBEQYSA-N
MW295.36 g/mol
LogP0.83
Rot. Bonds3

About (1R,2R,4R)-N-(1-methylpyrazol-4-yl)sulfonylbicyclo[2.2.2]oct-5-ene-2-carboxamide

(1R,2R,4R)-N-(1-methylpyrazol-4-yl)sulfonylbicyclo[2.2.2]oct-5-ene-2-carboxamide (PubChem CID 166240630) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is (1R,2R,4R)-N-(1-methylpyrazol-4-yl)sulfonylbicyclo[2.2.2]oct-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-(1-methylpyrazol-4-yl)sulfonylbicyclo[2.2.2]oct-5-ene-2-carboxamide
PubChem CID166240630
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name(1R,2R,4R)-N-(1-methylpyrazol-4-yl)sulfonylbicyclo[2.2.2]oct-5-ene-2-carboxamide
SMILESCn1cc(S(=O)(=O)NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)cn1
InChIInChI=1S/C13H17N3O3S/c1-16-8-11(7-14-16)20(18,19)15-13(17)12-6-9-2-4-10(12)5-3-9/h2,4,7-10,12H,3,5-6H2,1H3,(H,15,17)/t9-,10+,12-/m1/s1
InChIKeyMHWYVCVSNLXNJM-JFGNBEQYSA-N
XLogP0.83
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-(1-methylpyrazol-4-yl)sulfonylbicyclo[2.2.2]oct-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4R)-N-(1-methylpyrazol-4-yl)sulfonylbicyclo[2.2.2]oct-5-ene-2-carboxamide (CID 166240630) is (1R,2R,4R)-N-(1-methylpyrazol-4-yl)sulfonylbicyclo[2.2.2]oct-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-(1-methylpyrazol-4-yl)sulfonylbicyclo[2.2.2]oct-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-(1-methylpyrazol-4-yl)sulfonylbicyclo[2.2.2]oct-5-ene-2-carboxamide is Cn1cc(S(=O)(=O)NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)cn1.
What is the InChIKey of (1R,2R,4R)-N-(1-methylpyrazol-4-yl)sulfonylbicyclo[2.2.2]oct-5-ene-2-carboxamide?
The InChIKey is MHWYVCVSNLXNJM-JFGNBEQYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-16-8-11(7-14-16)20(18,19)15-13(17)12-6-9-2-4-10(12)5-3-9/h2,4,7-10,12H,3,5-6H2,1H3,(H,15,17)/t9-,10+,12-/m1/s1.
What are the key properties of (1R,2R,4R)-N-(1-methylpyrazol-4-yl)sulfonylbicyclo[2.2.2]oct-5-ene-2-carboxamide?
(1R,2R,4R)-N-(1-methylpyrazol-4-yl)sulfonylbicyclo[2.2.2]oct-5-ene-2-carboxamide has a molecular weight of 295.36 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-(1-methylpyrazol-4-yl)sulfonylbicyclo[2.2.2]oct-5-ene-2-carboxamide is sourced from PubChem (CID 166240630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).