2-hydroxy-5-[[5-(1-oxobutan-2-ylcarbamoyl)pyrazin-2-yl]methylsulfamoyl]benzoic acid

C17H18N4O7S — CID 20774982

IUPAC2-hydroxy-5-[[5-(1-oxobutan-2-ylcarbamoyl)pyrazin-2-yl]methylsulfamoyl]benzoic acid
SMILESCCC(C=O)NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cn1
InChIInChI=1S/C17H18N4O7S/c1-2-10(9-22)21-16(24)14-8-18-11(6-19-14)7-20-29(27,28)12-3-4-15(23)13(5-12)17(25)26/h3-6,8-10,20,23H,2,7H2,1H3,(H,21,24)(H,25,26)
InChIKeyFJGULWRNKUCEJK-UHFFFAOYSA-N
MW422.42 g/mol
LogP0.07
Rot. Bonds9

About 2-hydroxy-5-[[5-(1-oxobutan-2-ylcarbamoyl)pyrazin-2-yl]methylsulfamoyl]benzoic acid

2-hydroxy-5-[[5-(1-oxobutan-2-ylcarbamoyl)pyrazin-2-yl]methylsulfamoyl]benzoic acid (PubChem CID 20774982) has the molecular formula C17H18N4O7S and a molecular weight of 422.42 g/mol. Its IUPAC name is 2-hydroxy-5-[[5-(1-oxobutan-2-ylcarbamoyl)pyrazin-2-yl]methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[5-(1-oxobutan-2-ylcarbamoyl)pyrazin-2-yl]methylsulfamoyl]benzoic acid
PubChem CID20774982
Molecular FormulaC17H18N4O7S
Molecular Weight422.42 g/mol
Exact Mass422.09
IUPAC Name2-hydroxy-5-[[5-(1-oxobutan-2-ylcarbamoyl)pyrazin-2-yl]methylsulfamoyl]benzoic acid
SMILESCCC(C=O)NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cn1
InChIInChI=1S/C17H18N4O7S/c1-2-10(9-22)21-16(24)14-8-18-11(6-19-14)7-20-29(27,28)12-3-4-15(23)13(5-12)17(25)26/h3-6,8-10,20,23H,2,7H2,1H3,(H,21,24)(H,25,26)
InChIKeyFJGULWRNKUCEJK-UHFFFAOYSA-N
XLogP0.07
TPSA175.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-hydroxy-5-[[5-(1-oxobutan-2-ylcarbamoyl)pyrazin-2-yl]methylsulfamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-methylphenyl]methylsulfamoyl]-2-hydroxybenzoic acid;4-ethyl-2-methylbenzoic acid
CID 91257697
5-[[4-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 90814128
2-hydroxy-5-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoyl]benzoic acid
CID 106370356
2-hydroxy-5-(2-methylpropylsulfamoyl)benzoic acid
CID 14490063
5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid
CID 170854611
5-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-hydroxybenzoic acid
CID 43214507
2-hydroxy-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
CID 61044195
2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744951
5-(2-aminoethylsulfamoyl)-2-hydroxybenzoic acid
CID 61403327
2-hydroxy-5-[[4-[[(2S)-1-hydroxy-4-oxopentan-2-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid
CID 59073840
5-(ethoxysulfamoyl)-2-hydroxybenzoic acid
CID 60700742
5-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-2-hydroxybenzoic acid
CID 106168283

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[5-(1-oxobutan-2-ylcarbamoyl)pyrazin-2-yl]methylsulfamoyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[5-(1-oxobutan-2-ylcarbamoyl)pyrazin-2-yl]methylsulfamoyl]benzoic acid (CID 20774982) is 2-hydroxy-5-[[5-(1-oxobutan-2-ylcarbamoyl)pyrazin-2-yl]methylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[5-(1-oxobutan-2-ylcarbamoyl)pyrazin-2-yl]methylsulfamoyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[5-(1-oxobutan-2-ylcarbamoyl)pyrazin-2-yl]methylsulfamoyl]benzoic acid is CCC(C=O)NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cn1.
What is the InChIKey of 2-hydroxy-5-[[5-(1-oxobutan-2-ylcarbamoyl)pyrazin-2-yl]methylsulfamoyl]benzoic acid?
The InChIKey is FJGULWRNKUCEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O7S/c1-2-10(9-22)21-16(24)14-8-18-11(6-19-14)7-20-29(27,28)12-3-4-15(23)13(5-12)17(25)26/h3-6,8-10,20,23H,2,7H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 2-hydroxy-5-[[5-(1-oxobutan-2-ylcarbamoyl)pyrazin-2-yl]methylsulfamoyl]benzoic acid?
2-hydroxy-5-[[5-(1-oxobutan-2-ylcarbamoyl)pyrazin-2-yl]methylsulfamoyl]benzoic acid has a molecular weight of 422.42 g/mol, XLogP of 0.07, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[5-(1-oxobutan-2-ylcarbamoyl)pyrazin-2-yl]methylsulfamoyl]benzoic acid is sourced from PubChem (CID 20774982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).