2-[3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-4-phenylphenoxy]propanoic acid

C21H21N3O6S — CID 139709095

IUPAC2-[3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-4-phenylphenoxy]propanoic acid
SMILESCOc1nc(C)cnc1NS(=O)(=O)c1cc(OC(C)C(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C21H21N3O6S/c1-13-12-22-19(20(23-13)29-3)24-31(27,28)18-11-16(30-14(2)21(25)26)9-10-17(18)15-7-5-4-6-8-15/h4-12,14H,1-3H3,(H,22,24)(H,25,26)
InChIKeyCTAPIJCETJACMS-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.11
Rot. Bonds8

About 2-[3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-4-phenylphenoxy]propanoic acid

2-[3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-4-phenylphenoxy]propanoic acid (PubChem CID 139709095) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-[3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-4-phenylphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-4-phenylphenoxy]propanoic acid
PubChem CID139709095
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name2-[3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-4-phenylphenoxy]propanoic acid
SMILESCOc1nc(C)cnc1NS(=O)(=O)c1cc(OC(C)C(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C21H21N3O6S/c1-13-12-22-19(20(23-13)29-3)24-31(27,28)18-11-16(30-14(2)21(25)26)9-10-17(18)15-7-5-4-6-8-15/h4-12,14H,1-3H3,(H,22,24)(H,25,26)
InChIKeyCTAPIJCETJACMS-UHFFFAOYSA-N
XLogP3.11
TPSA127.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methoxy-5-methylpyrazin-2-yl)-5-(2-methylpropyl)-2-(3-nitrophenyl)benzenesulfonamide
CID 18704817
N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(2-methylpropyl)-3-nitrophenyl]benzenesulfonamide
CID 18704800
4-[2-(1-hydroxy-2-methylpropyl)phenyl]-N-(3-methoxy-5-methylpyrazin-2-yl)pyridine-3-sulfonamide
CID 67557033
[3-[2-[3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-4-pyridinyl]phenyl]-2-methylpropyl] 2,2-dimethylpropanoate
CID 67557093
5-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-2-sulfanylbenzenesulfonamide
CID 91100992
3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-N-methyl-2-[4-(2-methylpropyl)phenyl]benzamide
CID 11754394
2-[4-[(3-methoxy-5-methylpyrazin-2-yl)methoxy]phenyl]benzenesulfonamide
CID 91326938
6-methoxy-5-phenylpyridine-2-carboxylic acid
CID 46315031
3,4,5-trichloro-N-(3-methoxy-5-methylpyrazin-2-yl)thiophene-2-sulfonamide
CID 11257746
3-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
CID 87953500
2,3-dichloro-N-(3-methoxy-5-methylsulfonylpyrazin-2-yl)benzenesulfonamide
CID 59168213
2-[5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxypyrazin-2-yl]sulfanylacetamide
CID 59168102

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-4-phenylphenoxy]propanoic acid?
The IUPAC name of 2-[3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-4-phenylphenoxy]propanoic acid (CID 139709095) is 2-[3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-4-phenylphenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-4-phenylphenoxy]propanoic acid?
The canonical SMILES for 2-[3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-4-phenylphenoxy]propanoic acid is COc1nc(C)cnc1NS(=O)(=O)c1cc(OC(C)C(=O)O)ccc1-c1ccccc1.
What is the InChIKey of 2-[3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-4-phenylphenoxy]propanoic acid?
The InChIKey is CTAPIJCETJACMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-13-12-22-19(20(23-13)29-3)24-31(27,28)18-11-16(30-14(2)21(25)26)9-10-17(18)15-7-5-4-6-8-15/h4-12,14H,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 2-[3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-4-phenylphenoxy]propanoic acid?
2-[3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-4-phenylphenoxy]propanoic acid has a molecular weight of 443.48 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-4-phenylphenoxy]propanoic acid is sourced from PubChem (CID 139709095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).