4-amino-2-fluorobenzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide

C37H35F2N9O7S2 — CID 157328397

About 4-amino-2-fluorobenzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide

4-amino-2-fluorobenzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide (PubChem CID 157328397) has the molecular formula C37H35F2N9O7S2 and a molecular weight of 819.87 g/mol. Its IUPAC name is 4-amino-2-fluorobenzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: 4-amino-2-fluorobenzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide
• PubChem CID: 157328397
• Molecular Formula: C37H35F2N9O7S2
• Molecular Weight: 819.87 g/mol
• Exact Mass: 819.21
• IUPAC Name: 4-amino-2-fluorobenzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide
• SMILES: Cc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(N)(=O)=O)c(F)c3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.Nc1ccc(S(N)(=O)=O)c(F)c1
• InChI: InChI=1S/C19H17FN4O3S.C12H11N3O2.C6H7FN2O2S/c1-11-2-5-13(6-3-11)15-10-23-19(21)18(24-15)16(25)9-12-4-7-17(14(20)8-12)28(22,26)27;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;7-5-3-4(8)1-2-6(5)12(9,10)11/h2-8,10H,9H2,1H3,(H2,21,23)(H2,22,26,27);2-6H,1H3,(H2,13,14)(H,16,17);1-3H,8H2,(H2,9,10,11)
• InChIKey: BEZMWPRKDXZVIW-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 304.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.87
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-2-fluorobenzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide (CID 157328397) is 4-amino-2-fluorobenzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide.

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

The canonical SMILES for 4-amino-2-fluorobenzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide is Cc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(N)(=O)=O)c(F)c3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.Nc1ccc(S(N)(=O)=O)c(F)c1.

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

The InChIKey is BEZMWPRKDXZVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S.C12H11N3O2.C6H7FN2O2S/c1-11-2-5-13(6-3-11)15-10-23-19(21)18(24-15)16(25)9-12-4-7-17(14(20)8-12)28(22,26)27;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;7-5-3-4(8)1-2-6(5)12(9,10)11/h2-8,10H,9H2,1H3,(H2,21,23)(H2,22,26,27);2-6H,1H3,(H2,13,14)(H,16,17);1-3H,8H2,(H2,9,10,11).

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

4-amino-2-fluorobenzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide has a molecular weight of 819.87 g/mol, XLogP of 4.03, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-fluorobenzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 157328397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).