3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-fluoropyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoropyridine-3-carboxylic acid

C₄₇H₆₁F₂N₇O₇S₂ — CID 167608280

About 3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-fluoropyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoropyridine-3-carboxylic acid

3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-fluoropyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoropyridine-3-carboxylic acid (PubChem CID 167608280) has the molecular formula C₄₇H₆₁F₂N₇O₇S₂ and a molecular weight of 938.18 g/mol. Its IUPAC name is 3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-fluoropyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-fluoropyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoropyridine-3-carboxylic acid
• PubChem CID: 167608280
• Molecular Formula: C₄₇H₆₁F₂N₇O₇S₂
• Molecular Weight: 938.18 g/mol
• Exact Mass: 937.40
• IUPAC Name: 3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-fluoropyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoropyridine-3-carboxylic acid
• SMILES: CC(C)(C)CS(=O)(=O)c1cccc(NC(=O)c2ccc(F)nc2N2CCC3(CC2)CC3)c1.CC(C)(C)NS(=O)(=O)c1cccc(N)c1.O=C(O)c1ccc(F)nc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C24H30FN3O3S.C13H15FN2O2.C10H16N2O2S/c1-23(2,3)16-32(30,31)18-6-4-5-17(15-18)26-22(29)19-7-8-20(25)27-21(19)28-13-11-24(9-10-24)12-14-28;14-10-2-1-9(12(17)18)11(15-10)16-7-5-13(3-4-13)6-8-16;1-10(2,3)12-15(13,14)9-6-4-5-8(11)7-9/h4-8,15H,9-14,16H2,1-3H3,(H,26,29);1-2H,3-8H2,(H,17,18);4-7,12H,11H2,1-3H3
• InChIKey: KRJVNXVSIQASDV-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 204.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.18
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-fluoropyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoropyridine-3-carboxylic acid?

The IUPAC name of 3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-fluoropyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoropyridine-3-carboxylic acid (CID 167608280) is 3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-fluoropyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoropyridine-3-carboxylic acid.

What is the SMILES notation for 3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-fluoropyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoropyridine-3-carboxylic acid?

The canonical SMILES for 3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-fluoropyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoropyridine-3-carboxylic acid is CC(C)(C)CS(=O)(=O)c1cccc(NC(=O)c2ccc(F)nc2N2CCC3(CC2)CC3)c1.CC(C)(C)NS(=O)(=O)c1cccc(N)c1.O=C(O)c1ccc(F)nc1N1CCC2(CC1)CC2.

What is the InChIKey of 3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-fluoropyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoropyridine-3-carboxylic acid?

The InChIKey is KRJVNXVSIQASDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3S.C13H15FN2O2.C10H16N2O2S/c1-23(2,3)16-32(30,31)18-6-4-5-17(15-18)26-22(29)19-7-8-20(25)27-21(19)28-13-11-24(9-10-24)12-14-28;14-10-2-1-9(12(17)18)11(15-10)16-7-5-13(3-4-13)6-8-16;1-10(2,3)12-15(13,14)9-6-4-5-8(11)7-9/h4-8,15H,9-14,16H2,1-3H3,(H,26,29);1-2H,3-8H2,(H,17,18);4-7,12H,11H2,1-3H3.

What are the key properties of 3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-fluoropyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoropyridine-3-carboxylic acid?

3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-fluoropyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoropyridine-3-carboxylic acid has a molecular weight of 938.18 g/mol, XLogP of 8.32, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-tert-butylbenzenesulfonamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-fluoropyridine-3-carboxamide;2-(6-azaspiro[2.5]octan-6-yl)-6-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 167608280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167608280 — identifiers, structure, computed properties (public domain)

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