3-(4-cyclopropylsulfonylphenoxy)-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylbut-2-enoxy)benzamide

C26H29N3O5S — CID 70681394

IUPAC3-(4-cyclopropylsulfonylphenoxy)-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylbut-2-enoxy)benzamide
SMILESCC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)C3CC3)cc2)cc(C(=O)Nc2cc(C)n(C)n2)c1
InChIInChI=1S/C26H29N3O5S/c1-17(2)11-12-33-21-14-19(26(30)27-25-13-18(3)29(4)28-25)15-22(16-21)34-20-5-7-23(8-6-20)35(31,32)24-9-10-24/h5-8,11,13-16,24H,9-10,12H2,1-4H3,(H,27,28,30)
InChIKeyMPTPCIISFSPKKK-UHFFFAOYSA-N
MW495.60 g/mol
LogP5.05
Rot. Bonds9

About 3-(4-cyclopropylsulfonylphenoxy)-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylbut-2-enoxy)benzamide

3-(4-cyclopropylsulfonylphenoxy)-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylbut-2-enoxy)benzamide (PubChem CID 70681394) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is 3-(4-cyclopropylsulfonylphenoxy)-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylbut-2-enoxy)benzamide.

Molecular Properties

Compound Name3-(4-cyclopropylsulfonylphenoxy)-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylbut-2-enoxy)benzamide
PubChem CID70681394
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name3-(4-cyclopropylsulfonylphenoxy)-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylbut-2-enoxy)benzamide
SMILESCC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)C3CC3)cc2)cc(C(=O)Nc2cc(C)n(C)n2)c1
InChIInChI=1S/C26H29N3O5S/c1-17(2)11-12-33-21-14-19(26(30)27-25-13-18(3)29(4)28-25)15-22(16-21)34-20-5-7-23(8-6-20)35(31,32)24-9-10-24/h5-8,11,13-16,24H,9-10,12H2,1-4H3,(H,27,28,30)
InChIKeyMPTPCIISFSPKKK-UHFFFAOYSA-N
XLogP5.05
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-cyclopropylsulfonylphenoxy)-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylbut-2-enoxy)benzamide?
The IUPAC name of 3-(4-cyclopropylsulfonylphenoxy)-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylbut-2-enoxy)benzamide (CID 70681394) is 3-(4-cyclopropylsulfonylphenoxy)-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylbut-2-enoxy)benzamide.
What is the SMILES notation for 3-(4-cyclopropylsulfonylphenoxy)-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylbut-2-enoxy)benzamide?
The canonical SMILES for 3-(4-cyclopropylsulfonylphenoxy)-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylbut-2-enoxy)benzamide is CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)C3CC3)cc2)cc(C(=O)Nc2cc(C)n(C)n2)c1.
What is the InChIKey of 3-(4-cyclopropylsulfonylphenoxy)-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylbut-2-enoxy)benzamide?
The InChIKey is MPTPCIISFSPKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-17(2)11-12-33-21-14-19(26(30)27-25-13-18(3)29(4)28-25)15-22(16-21)34-20-5-7-23(8-6-20)35(31,32)24-9-10-24/h5-8,11,13-16,24H,9-10,12H2,1-4H3,(H,27,28,30).
What are the key properties of 3-(4-cyclopropylsulfonylphenoxy)-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylbut-2-enoxy)benzamide?
3-(4-cyclopropylsulfonylphenoxy)-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylbut-2-enoxy)benzamide has a molecular weight of 495.60 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropylsulfonylphenoxy)-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylbut-2-enoxy)benzamide is sourced from PubChem (CID 70681394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).