3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-(4-morpholin-4-ylsulfonylphenoxy)benzamide

C26H30N4O6S — CID 70689790

IUPAC3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-(4-morpholin-4-ylsulfonylphenoxy)benzamide
SMILESCC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C26H30N4O6S/c1-19(2)9-13-35-22-16-20(26(31)27-25-8-10-29(3)28-25)17-23(18-22)36-21-4-6-24(7-5-21)37(32,33)30-11-14-34-15-12-30/h4-10,16-18H,11-15H2,1-3H3,(H,27,28,31)
InChIKeyHWWUXSYCHUCGPO-UHFFFAOYSA-N
MW526.62 g/mol
LogP3.83
Rot. Bonds9

About 3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-(4-morpholin-4-ylsulfonylphenoxy)benzamide

3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-(4-morpholin-4-ylsulfonylphenoxy)benzamide (PubChem CID 70689790) has the molecular formula C26H30N4O6S and a molecular weight of 526.62 g/mol. Its IUPAC name is 3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-(4-morpholin-4-ylsulfonylphenoxy)benzamide.

Molecular Properties

Compound Name3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-(4-morpholin-4-ylsulfonylphenoxy)benzamide
PubChem CID70689790
Molecular FormulaC26H30N4O6S
Molecular Weight526.62 g/mol
Exact Mass526.19
IUPAC Name3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-(4-morpholin-4-ylsulfonylphenoxy)benzamide
SMILESCC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C26H30N4O6S/c1-19(2)9-13-35-22-16-20(26(31)27-25-8-10-29(3)28-25)17-23(18-22)36-21-4-6-24(7-5-21)37(32,33)30-11-14-34-15-12-30/h4-10,16-18H,11-15H2,1-3H3,(H,27,28,31)
InChIKeyHWWUXSYCHUCGPO-UHFFFAOYSA-N
XLogP3.83
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 53.83
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-morpholin-4-ylsulfonylphenoxy)benzamide?
The IUPAC name of 3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-(4-morpholin-4-ylsulfonylphenoxy)benzamide (CID 70689790) is 3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-(4-morpholin-4-ylsulfonylphenoxy)benzamide.
What is the SMILES notation for 3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-(4-morpholin-4-ylsulfonylphenoxy)benzamide?
The canonical SMILES for 3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-(4-morpholin-4-ylsulfonylphenoxy)benzamide is CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CCOCC3)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-morpholin-4-ylsulfonylphenoxy)benzamide?
The InChIKey is HWWUXSYCHUCGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6S/c1-19(2)9-13-35-22-16-20(26(31)27-25-8-10-29(3)28-25)17-23(18-22)36-21-4-6-24(7-5-21)37(32,33)30-11-14-34-15-12-30/h4-10,16-18H,11-15H2,1-3H3,(H,27,28,31).
What are the key properties of 3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-(4-morpholin-4-ylsulfonylphenoxy)benzamide?
3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-(4-morpholin-4-ylsulfonylphenoxy)benzamide has a molecular weight of 526.62 g/mol, XLogP of 3.83, 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-morpholin-4-ylsulfonylphenoxy)benzamide is sourced from PubChem (CID 70689790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).