6-(2-aminooxy-3-methylphenyl)-N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C25H30N6O4S — CID 139459156

About 6-(2-aminooxy-3-methylphenyl)-N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

6-(2-aminooxy-3-methylphenyl)-N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 139459156) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is 6-(2-aminooxy-3-methylphenyl)-N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(2-aminooxy-3-methylphenyl)-N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 139459156
• Molecular Formula: C25H30N6O4S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.20
• IUPAC Name: 6-(2-aminooxy-3-methylphenyl)-N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: Cc1cccc(-c2ccc(C(=O)NS(=O)(=O)c3cccnc3N)c(N3C[C@@H](C)CC3(C)C)n2)c1ON
• InChI: InChI=1S/C25H30N6O4S/c1-15-13-25(3,4)31(14-15)23-18(24(32)30-36(33,34)20-9-6-12-28-22(20)26)10-11-19(29-23)17-8-5-7-16(2)21(17)35-27/h5-12,15H,13-14,27H2,1-4H3,(H2,26,28)(H,30,32)/t15-/m0/s1
• InChIKey: IBSSZCXGVOGZCD-HNNXBMFYSA-N
• XLogP: 3.03
• TPSA: 153.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminooxy-3-methylphenyl)-N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 6-(2-aminooxy-3-methylphenyl)-N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 139459156) is 6-(2-aminooxy-3-methylphenyl)-N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 6-(2-aminooxy-3-methylphenyl)-N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-(2-aminooxy-3-methylphenyl)-N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is Cc1cccc(-c2ccc(C(=O)NS(=O)(=O)c3cccnc3N)c(N3C[C@@H](C)CC3(C)C)n2)c1ON.

What is the InChIKey of 6-(2-aminooxy-3-methylphenyl)-N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is IBSSZCXGVOGZCD-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H30N6O4S/c1-15-13-25(3,4)31(14-15)23-18(24(32)30-36(33,34)20-9-6-12-28-22(20)26)10-11-19(29-23)17-8-5-7-16(2)21(17)35-27/h5-12,15H,13-14,27H2,1-4H3,(H2,26,28)(H,30,32)/t15-/m0/s1.

What are the key properties of 6-(2-aminooxy-3-methylphenyl)-N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

6-(2-aminooxy-3-methylphenyl)-N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 510.62 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-aminooxy-3-methylphenyl)-N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139459156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).