N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide

C28H27N5O5S — CID 134397026

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 134397026) has the molecular formula C28H27N5O5S and a molecular weight of 545.62 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 134397026
• Molecular Formula: C28H27N5O5S
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.17
• IUPAC Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2cccc(CNS(=O)(=O)c3ccccc3)c2)n1
• InChI: InChI=1S/C28H27N5O5S/c1-19-15-25(28(36)31-24(26(34)27(29)35)17-20-9-4-2-5-10-20)33(32-19)22-12-8-11-21(16-22)18-30-39(37,38)23-13-6-3-7-14-23/h2-16,24,30H,17-18H2,1H3,(H2,29,35)(H,31,36)
• InChIKey: KJUGUFWTTWSMKQ-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 153.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 134397026) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2cccc(CNS(=O)(=O)c3ccccc3)c2)n1.

What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is KJUGUFWTTWSMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5S/c1-19-15-25(28(36)31-24(26(34)27(29)35)17-20-9-4-2-5-10-20)33(32-19)22-12-8-11-21(16-22)18-30-39(37,38)23-13-6-3-7-14-23/h2-16,24,30H,17-18H2,1H3,(H2,29,35)(H,31,36).

What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide?

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 545.62 g/mol, XLogP of 2.05, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 134397026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).