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

C29H36N4O6S — CID 70685620

IUPACN-(1,5-dimethylpyrazol-3-yl)-3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide
SMILESCOC1CCN(S(=O)(=O)c2ccc(Oc3cc(OCC=C(C)C)cc(C(=O)Nc4cc(C)n(C)n4)c3)cc2)CC1
InChIInChI=1S/C29H36N4O6S/c1-20(2)12-15-38-25-17-22(29(34)30-28-16-21(3)32(4)31-28)18-26(19-25)39-24-6-8-27(9-7-24)40(35,36)33-13-10-23(37-5)11-14-33/h6-9,12,16-19,23H,10-11,13-15H2,1-5H3,(H,30,31,34)
InChIKeySSKMAFJLOGCTSG-UHFFFAOYSA-N
MW568.70 g/mol
LogP4.92
Rot. Bonds10

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

N-(1,5-dimethylpyrazol-3-yl)-3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide (PubChem CID 70685620) has the molecular formula C29H36N4O6S and a molecular weight of 568.70 g/mol. Its IUPAC name is N-(1,5-dimethylpyrazol-3-yl)-3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide.

Molecular Properties

Compound NameN-(1,5-dimethylpyrazol-3-yl)-3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide
PubChem CID70685620
Molecular FormulaC29H36N4O6S
Molecular Weight568.70 g/mol
Exact Mass568.24
IUPAC NameN-(1,5-dimethylpyrazol-3-yl)-3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide
SMILESCOC1CCN(S(=O)(=O)c2ccc(Oc3cc(OCC=C(C)C)cc(C(=O)Nc4cc(C)n(C)n4)c3)cc2)CC1
InChIInChI=1S/C29H36N4O6S/c1-20(2)12-15-38-25-17-22(29(34)30-28-16-21(3)32(4)31-28)18-26(19-25)39-24-6-8-27(9-7-24)40(35,36)33-13-10-23(37-5)11-14-33/h6-9,12,16-19,23H,10-11,13-15H2,1-5H3,(H,30,31,34)
InChIKeySSKMAFJLOGCTSG-UHFFFAOYSA-N
XLogP4.92
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 54.92
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 N-(1,5-dimethylpyrazol-3-yl)-3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide?
The IUPAC name of N-(1,5-dimethylpyrazol-3-yl)-3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide (CID 70685620) is N-(1,5-dimethylpyrazol-3-yl)-3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide.
What is the SMILES notation for N-(1,5-dimethylpyrazol-3-yl)-3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide?
The canonical SMILES for N-(1,5-dimethylpyrazol-3-yl)-3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide is COC1CCN(S(=O)(=O)c2ccc(Oc3cc(OCC=C(C)C)cc(C(=O)Nc4cc(C)n(C)n4)c3)cc2)CC1.
What is the InChIKey of N-(1,5-dimethylpyrazol-3-yl)-3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide?
The InChIKey is SSKMAFJLOGCTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O6S/c1-20(2)12-15-38-25-17-22(29(34)30-28-16-21(3)32(4)31-28)18-26(19-25)39-24-6-8-27(9-7-24)40(35,36)33-13-10-23(37-5)11-14-33/h6-9,12,16-19,23H,10-11,13-15H2,1-5H3,(H,30,31,34).
What are the key properties of N-(1,5-dimethylpyrazol-3-yl)-3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide?
N-(1,5-dimethylpyrazol-3-yl)-3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide has a molecular weight of 568.70 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethylpyrazol-3-yl)-3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide is sourced from PubChem (CID 70685620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).