3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide

C28H32N4O6S — CID 70689814

IUPAC3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide
SMILESCC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CC4CCC(C3)O4)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C28H32N4O6S/c1-19(2)11-13-36-24-14-20(28(33)29-27-10-12-31(3)30-27)15-25(16-24)37-21-6-8-26(9-7-21)39(34,35)32-17-22-4-5-23(18-32)38-22/h6-12,14-16,22-23H,4-5,13,17-18H2,1-3H3,(H,29,30,33)
InChIKeyMOGIBPAWZYJFHG-UHFFFAOYSA-N
MW552.65 g/mol
LogP4.36
Rot. Bonds9

About 3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide

3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide (PubChem CID 70689814) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 g/mol. Its IUPAC name is 3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide.

Molecular Properties

Compound Name3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide
PubChem CID70689814
Molecular FormulaC28H32N4O6S
Molecular Weight552.65 g/mol
Exact Mass552.20
IUPAC Name3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide
SMILESCC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CC4CCC(C3)O4)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C28H32N4O6S/c1-19(2)11-13-36-24-14-20(28(33)29-27-10-12-31(3)30-27)15-25(16-24)37-21-6-8-26(9-7-21)39(34,35)32-17-22-4-5-23(18-32)38-22/h6-12,14-16,22-23H,4-5,13,17-18H2,1-3H3,(H,29,30,33)
InChIKeyMOGIBPAWZYJFHG-UHFFFAOYSA-N
XLogP4.36
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide?
The IUPAC name of 3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide (CID 70689814) is 3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide.
What is the SMILES notation for 3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide?
The canonical SMILES for 3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide is CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CC4CCC(C3)O4)cc2)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide?
The InChIKey is MOGIBPAWZYJFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-19(2)11-13-36-24-14-20(28(33)29-27-10-12-31(3)30-27)15-25(16-24)37-21-6-8-26(9-7-21)39(34,35)32-17-22-4-5-23(18-32)38-22/h6-12,14-16,22-23H,4-5,13,17-18H2,1-3H3,(H,29,30,33).
What are the key properties of 3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide?
3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide has a molecular weight of 552.65 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide is sourced from PubChem (CID 70689814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).