4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide

C37H37N9O11S4 — CID 158728796

About 4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide

4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 158728796) has the molecular formula C37H37N9O11S4 and a molecular weight of 912.02 g/mol. Its IUPAC name is 4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide
• PubChem CID: 158728796
• Molecular Formula: C37H37N9O11S4
• Molecular Weight: 912.02 g/mol
• Exact Mass: 911.15
• IUPAC Name: 4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide
• SMILES: CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(N)(=O)=O)cc3)n2)cc1.CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.Nc1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C19H18N4O5S2.C12H11N3O4S.C6H8N2O2S/c1-29(25,26)14-8-4-13(5-9-14)16-11-22-19(20)18(23-16)17(24)10-12-2-6-15(7-3-12)30(21,27)28;1-20(18,19)8-4-2-7(3-5-8)9-6-14-11(13)10(15-9)12(16)17;7-5-1-3-6(4-2-5)11(8,9)10/h2-9,11H,10H2,1H3,(H2,20,22)(H2,21,27,28);2-6H,1H3,(H2,13,14)(H,16,17);1-4H,7H2,(H2,8,9,10)
• InChIKey: IKVLFWTZPGCZOU-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 372.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.02
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide?

The IUPAC name of 4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide (CID 158728796) is 4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide.

What is the SMILES notation for 4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide?

The canonical SMILES for 4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide is CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(N)(=O)=O)cc3)n2)cc1.CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.Nc1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of 4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide?

The InChIKey is IKVLFWTZPGCZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S2.C12H11N3O4S.C6H8N2O2S/c1-29(25,26)14-8-4-13(5-9-14)16-11-22-19(20)18(23-16)17(24)10-12-2-6-15(7-3-12)30(21,27)28;1-20(18,19)8-4-2-7(3-5-8)9-6-14-11(13)10(15-9)12(16)17;7-5-1-3-6(4-2-5)11(8,9)10/h2-9,11H,10H2,1H3,(H2,20,22)(H2,21,27,28);2-6H,1H3,(H2,13,14)(H,16,17);1-4H,7H2,(H2,8,9,10).

What are the key properties of 4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide?

4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 912.02 g/mol, XLogP of 1.95, 10 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminobenzenesulfonamide;3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 158728796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).