3-(4-cyclopropylsulfonylphenoxy)-5-(3-methylbut-2-enoxy)-N-(5-methylpyrazin-2-yl)benzamide

C26H27N3O5S — CID 70683488

IUPAC3-(4-cyclopropylsulfonylphenoxy)-5-(3-methylbut-2-enoxy)-N-(5-methylpyrazin-2-yl)benzamide
SMILESCC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)C3CC3)cc2)cc(C(=O)Nc2cnc(C)cn2)c1
InChIInChI=1S/C26H27N3O5S/c1-17(2)10-11-33-21-12-19(26(30)29-25-16-27-18(3)15-28-25)13-22(14-21)34-20-4-6-23(7-5-20)35(31,32)24-8-9-24/h4-7,10,12-16,24H,8-9,11H2,1-3H3,(H,28,29,30)
InChIKeyHCOXEGAMJSNLLP-UHFFFAOYSA-N
MW493.59 g/mol
LogP5.11
Rot. Bonds9

About 3-(4-cyclopropylsulfonylphenoxy)-5-(3-methylbut-2-enoxy)-N-(5-methylpyrazin-2-yl)benzamide

3-(4-cyclopropylsulfonylphenoxy)-5-(3-methylbut-2-enoxy)-N-(5-methylpyrazin-2-yl)benzamide (PubChem CID 70683488) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is 3-(4-cyclopropylsulfonylphenoxy)-5-(3-methylbut-2-enoxy)-N-(5-methylpyrazin-2-yl)benzamide.

Molecular Properties

Compound Name3-(4-cyclopropylsulfonylphenoxy)-5-(3-methylbut-2-enoxy)-N-(5-methylpyrazin-2-yl)benzamide
PubChem CID70683488
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name3-(4-cyclopropylsulfonylphenoxy)-5-(3-methylbut-2-enoxy)-N-(5-methylpyrazin-2-yl)benzamide
SMILESCC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)C3CC3)cc2)cc(C(=O)Nc2cnc(C)cn2)c1
InChIInChI=1S/C26H27N3O5S/c1-17(2)10-11-33-21-12-19(26(30)29-25-16-27-18(3)15-28-25)13-22(14-21)34-20-4-6-23(7-5-20)35(31,32)24-8-9-24/h4-7,10,12-16,24H,8-9,11H2,1-3H3,(H,28,29,30)
InChIKeyHCOXEGAMJSNLLP-UHFFFAOYSA-N
XLogP5.11
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(1,5-dimethylpyrazol-3-yl)-3-(3-methylbut-2-enoxy)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide
CID 70685618
3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 70689789
6-[[2-(4-cyclopropylsulfonylphenoxy)-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid
CID 67765314
2-hydroxy-N-(5-methylpyrazin-2-yl)-5-(4-methylsulfonylphenoxy)benzamide
CID 142699802
2-ethyl-N-(5-methylpyrazin-2-yl)-4-(4-sulfamoylphenoxy)indazole-6-carboxamide
CID 58574099
2-methyl-N-(5-methylpyrazin-2-yl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide
CID 90665737
[5-[[3-(4-ethylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]pyrazin-2-yl]-methylphosphinic acid
CID 58528815
N-(5-methyl-2-pyridinyl)-3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzamide
CID 73350645
4-[4-(dimethylsulfamoyl)phenoxy]-2-methyl-N-(5-methylpyrazin-2-yl)indazole-6-carboxamide
CID 71457592
(3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methylpyrazin-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide
CID 138556681
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide
CID 24953015
3-[(2S)-butan-2-yl]oxy-N-(5-methylpyrazin-2-yl)-5-phenylmethoxybenzamide
CID 143391703

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropylsulfonylphenoxy)-5-(3-methylbut-2-enoxy)-N-(5-methylpyrazin-2-yl)benzamide?
The IUPAC name of 3-(4-cyclopropylsulfonylphenoxy)-5-(3-methylbut-2-enoxy)-N-(5-methylpyrazin-2-yl)benzamide (CID 70683488) is 3-(4-cyclopropylsulfonylphenoxy)-5-(3-methylbut-2-enoxy)-N-(5-methylpyrazin-2-yl)benzamide.
What is the SMILES notation for 3-(4-cyclopropylsulfonylphenoxy)-5-(3-methylbut-2-enoxy)-N-(5-methylpyrazin-2-yl)benzamide?
The canonical SMILES for 3-(4-cyclopropylsulfonylphenoxy)-5-(3-methylbut-2-enoxy)-N-(5-methylpyrazin-2-yl)benzamide is CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)C3CC3)cc2)cc(C(=O)Nc2cnc(C)cn2)c1.
What is the InChIKey of 3-(4-cyclopropylsulfonylphenoxy)-5-(3-methylbut-2-enoxy)-N-(5-methylpyrazin-2-yl)benzamide?
The InChIKey is HCOXEGAMJSNLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-17(2)10-11-33-21-12-19(26(30)29-25-16-27-18(3)15-28-25)13-22(14-21)34-20-4-6-23(7-5-20)35(31,32)24-8-9-24/h4-7,10,12-16,24H,8-9,11H2,1-3H3,(H,28,29,30).
What are the key properties of 3-(4-cyclopropylsulfonylphenoxy)-5-(3-methylbut-2-enoxy)-N-(5-methylpyrazin-2-yl)benzamide?
3-(4-cyclopropylsulfonylphenoxy)-5-(3-methylbut-2-enoxy)-N-(5-methylpyrazin-2-yl)benzamide has a molecular weight of 493.59 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropylsulfonylphenoxy)-5-(3-methylbut-2-enoxy)-N-(5-methylpyrazin-2-yl)benzamide is sourced from PubChem (CID 70683488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).