3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide

C28H34N4O6S — CID 70681408

IUPAC3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC1CCN(S(=O)(=O)c2ccc(Oc3cc(OCC=C(C)C)cc(C(=O)Nc4ccn(C)n4)c3)cc2)CC1
InChIInChI=1S/C28H34N4O6S/c1-20(2)12-16-37-24-17-21(28(33)29-27-11-13-31(3)30-27)18-25(19-24)38-23-5-7-26(8-6-23)39(34,35)32-14-9-22(36-4)10-15-32/h5-8,11-13,17-19,22H,9-10,14-16H2,1-4H3,(H,29,30,33)
InChIKeyHKVWZJIDORPBSW-UHFFFAOYSA-N
MW554.67 g/mol
LogP4.61
Rot. Bonds10

About 3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide

3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 70681408) has the molecular formula C28H34N4O6S and a molecular weight of 554.67 g/mol. Its IUPAC name is 3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID70681408
Molecular FormulaC28H34N4O6S
Molecular Weight554.67 g/mol
Exact Mass554.22
IUPAC Name3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC1CCN(S(=O)(=O)c2ccc(Oc3cc(OCC=C(C)C)cc(C(=O)Nc4ccn(C)n4)c3)cc2)CC1
InChIInChI=1S/C28H34N4O6S/c1-20(2)12-16-37-24-17-21(28(33)29-27-11-13-31(3)30-27)18-25(19-24)38-23-5-7-26(8-6-23)39(34,35)32-14-9-22(36-4)10-15-32/h5-8,11-13,17-19,22H,9-10,14-16H2,1-4H3,(H,29,30,33)
InChIKeyHKVWZJIDORPBSW-UHFFFAOYSA-N
XLogP4.61
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 54.61
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-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide (CID 70681408) is 3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide is COC1CCN(S(=O)(=O)c2ccc(Oc3cc(OCC=C(C)C)cc(C(=O)Nc4ccn(C)n4)c3)cc2)CC1.
What is the InChIKey of 3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is HKVWZJIDORPBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6S/c1-20(2)12-16-37-24-17-21(28(33)29-27-11-13-31(3)30-27)18-25(19-24)38-23-5-7-26(8-6-23)39(34,35)32-14-9-22(36-4)10-15-32/h5-8,11-13,17-19,22H,9-10,14-16H2,1-4H3,(H,29,30,33).
What are the key properties of 3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide?
3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 554.67 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 70681408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).