3-[[3-(3-methoxyanilino)pyrazin-2-yl]sulfamoyl]benzoic acid

C18H16N4O5S — CID 118724136

IUPAC3-[[3-(3-methoxyanilino)pyrazin-2-yl]sulfamoyl]benzoic acid
SMILESCOc1cccc(Nc2nccnc2NS(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C18H16N4O5S/c1-27-14-6-3-5-13(11-14)21-16-17(20-9-8-19-16)22-28(25,26)15-7-2-4-12(10-15)18(23)24/h2-11H,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyPXZBFIKFALTSFZ-UHFFFAOYSA-N
MW400.42 g/mol
LogP2.73
Rot. Bonds7

About 3-[[3-(3-methoxyanilino)pyrazin-2-yl]sulfamoyl]benzoic acid

3-[[3-(3-methoxyanilino)pyrazin-2-yl]sulfamoyl]benzoic acid (PubChem CID 118724136) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is 3-[[3-(3-methoxyanilino)pyrazin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(3-methoxyanilino)pyrazin-2-yl]sulfamoyl]benzoic acid
PubChem CID118724136
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC Name3-[[3-(3-methoxyanilino)pyrazin-2-yl]sulfamoyl]benzoic acid
SMILESCOc1cccc(Nc2nccnc2NS(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C18H16N4O5S/c1-27-14-6-3-5-13(11-14)21-16-17(20-9-8-19-16)22-28(25,26)15-7-2-4-12(10-15)18(23)24/h2-11H,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyPXZBFIKFALTSFZ-UHFFFAOYSA-N
XLogP2.73
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 2414183
3-[(3-methoxyphenyl)sulfamoyl]-N-propan-2-ylbenzamide
CID 109062201
3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193145
N-cyclohexyl-3-[(3-methoxyphenyl)sulfamoyl]benzamide
CID 109063440
N-cyclopropyl-3-[(3-methoxyphenyl)sulfamoyl]benzamide
CID 109062340
4-[[3-[(3-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 158643553
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-methoxybenzamide
CID 57448571
3-(benzenesulfonamido)-N-(3-methoxyphenyl)benzamide
CID 7541945
N-(3-methoxyphenyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 27167566
methyl 3-[(3,5-dimethoxyphenyl)sulfamoyl]benzoate
CID 31700234
3-[(3-methoxyphenyl)sulfamoyl]benzenecarboximidamide
CID 71454986
2-amino-N-(3-methoxyphenyl)pyridine-4-sulfonamide
CID 55043864

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-methoxyanilino)pyrazin-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[3-(3-methoxyanilino)pyrazin-2-yl]sulfamoyl]benzoic acid (CID 118724136) is 3-[[3-(3-methoxyanilino)pyrazin-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[3-(3-methoxyanilino)pyrazin-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[3-(3-methoxyanilino)pyrazin-2-yl]sulfamoyl]benzoic acid is COc1cccc(Nc2nccnc2NS(=O)(=O)c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[3-(3-methoxyanilino)pyrazin-2-yl]sulfamoyl]benzoic acid?
The InChIKey is PXZBFIKFALTSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c1-27-14-6-3-5-13(11-14)21-16-17(20-9-8-19-16)22-28(25,26)15-7-2-4-12(10-15)18(23)24/h2-11H,1H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 3-[[3-(3-methoxyanilino)pyrazin-2-yl]sulfamoyl]benzoic acid?
3-[[3-(3-methoxyanilino)pyrazin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 400.42 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-methoxyanilino)pyrazin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 118724136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).