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

C45H49N9O9S2 — CID 158412353

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

4-amino-N-(3-methyloxetan-3-yl)benzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide (PubChem CID 158412353) has the molecular formula C45H49N9O9S2 and a molecular weight of 924.07 g/mol. Its IUPAC name is 4-amino-N-(3-methyloxetan-3-yl)benzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-amino-N-(3-methyloxetan-3-yl)benzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide
• PubChem CID: 158412353
• Molecular Formula: C45H49N9O9S2
• Molecular Weight: 924.07 g/mol
• Exact Mass: 923.31
• IUPAC Name: 4-amino-N-(3-methyloxetan-3-yl)benzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide
• SMILES: CC1(NS(=O)(=O)c2ccc(N)cc2)COC1.Cc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)NC4(C)COC4)cc3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1
• InChI: InChI=1S/C23H24N4O4S.C12H11N3O2.C10H14N2O3S/c1-15-3-7-17(8-4-15)19-12-25-22(24)21(26-19)20(28)11-16-5-9-18(10-6-16)32(29,30)27-23(2)13-31-14-23;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-10(6-15-7-10)12-16(13,14)9-4-2-8(11)3-5-9/h3-10,12,27H,11,13-14H2,1-2H3,(H2,24,25);2-6H,1H3,(H2,13,14)(H,16,17);2-5,12H,6-7,11H2,1H3
• InChIKey: GZLVIVGIQGQXEF-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 294.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.07
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-N-(3-methyloxetan-3-yl)benzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide (CID 158412353) is 4-amino-N-(3-methyloxetan-3-yl)benzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide.

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

The canonical SMILES for 4-amino-N-(3-methyloxetan-3-yl)benzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide is CC1(NS(=O)(=O)c2ccc(N)cc2)COC1.Cc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)NC4(C)COC4)cc3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.

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

The InChIKey is GZLVIVGIQGQXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S.C12H11N3O2.C10H14N2O3S/c1-15-3-7-17(8-4-15)19-12-25-22(24)21(26-19)20(28)11-16-5-9-18(10-6-16)32(29,30)27-23(2)13-31-14-23;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-10(6-15-7-10)12-16(13,14)9-4-2-8(11)3-5-9/h3-10,12,27H,11,13-14H2,1-2H3,(H2,24,25);2-6H,1H3,(H2,13,14)(H,16,17);2-5,12H,6-7,11H2,1H3.

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

4-amino-N-(3-methyloxetan-3-yl)benzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide has a molecular weight of 924.07 g/mol, XLogP of 4.60, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-(3-methyloxetan-3-yl)benzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide is sourced from PubChem (CID 158412353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).