N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloro-5-iodopyridine-3-carboxamide;6-tert-butyl-2-chloro-5-iodopyridine-3-carboxylic acid;molecular hydrogen

C₂₅H₃₃Cl₂I₂N₅O₅S — CID 159155513

About N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloro-5-iodopyridine-3-carboxamide;6-tert-butyl-2-chloro-5-iodopyridine-3-carboxylic acid;molecular hydrogen

N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloro-5-iodopyridine-3-carboxamide;6-tert-butyl-2-chloro-5-iodopyridine-3-carboxylic acid;molecular hydrogen (PubChem CID 159155513) has the molecular formula C₂₅H₃₃Cl₂I₂N₅O₅S and a molecular weight of 840.35 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloro-5-iodopyridine-3-carboxamide;6-tert-butyl-2-chloro-5-iodopyridine-3-carboxylic acid;molecular hydrogen.

Molecular Properties

• Compound Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloro-5-iodopyridine-3-carboxamide;6-tert-butyl-2-chloro-5-iodopyridine-3-carboxylic acid;molecular hydrogen
• PubChem CID: 159155513
• Molecular Formula: C₂₅H₃₃Cl₂I₂N₅O₅S
• Molecular Weight: 840.35 g/mol
• Exact Mass: 838.97
• IUPAC Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloro-5-iodopyridine-3-carboxamide;6-tert-butyl-2-chloro-5-iodopyridine-3-carboxylic acid;molecular hydrogen
• SMILES: CC(C)(C)c1nc(Cl)c(C(=O)NS(=O)(=O)c2cccc(N)n2)cc1I.CC(C)(C)c1nc(Cl)c(C(=O)O)cc1I.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C15H16ClIN4O3S.C10H11ClINO2.3H2/c1-15(2,3)12-9(17)7-8(13(16)20-12)14(22)21-25(23,24)11-6-4-5-10(18)19-11;1-10(2,3)7-6(12)4-5(9(14)15)8(11)13-7;;;/h4-7H,1-3H3,(H2,18,19)(H,21,22);4H,1-3H3,(H,14,15);3*1H
• InChIKey: KJVMSYTVOGPFKY-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 165.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.35
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloro-5-iodopyridine-3-carboxamide;6-tert-butyl-2-chloro-5-iodopyridine-3-carboxylic acid;molecular hydrogen?

The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloro-5-iodopyridine-3-carboxamide;6-tert-butyl-2-chloro-5-iodopyridine-3-carboxylic acid;molecular hydrogen (CID 159155513) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloro-5-iodopyridine-3-carboxamide;6-tert-butyl-2-chloro-5-iodopyridine-3-carboxylic acid;molecular hydrogen.

What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloro-5-iodopyridine-3-carboxamide;6-tert-butyl-2-chloro-5-iodopyridine-3-carboxylic acid;molecular hydrogen?

The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloro-5-iodopyridine-3-carboxamide;6-tert-butyl-2-chloro-5-iodopyridine-3-carboxylic acid;molecular hydrogen is CC(C)(C)c1nc(Cl)c(C(=O)NS(=O)(=O)c2cccc(N)n2)cc1I.CC(C)(C)c1nc(Cl)c(C(=O)O)cc1I.[H][H].[H][H].[H][H].

What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloro-5-iodopyridine-3-carboxamide;6-tert-butyl-2-chloro-5-iodopyridine-3-carboxylic acid;molecular hydrogen?

The InChIKey is KJVMSYTVOGPFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClIN4O3S.C10H11ClINO2.3H2/c1-15(2,3)12-9(17)7-8(13(16)20-12)14(22)21-25(23,24)11-6-4-5-10(18)19-11;1-10(2,3)7-6(12)4-5(9(14)15)8(11)13-7;;;/h4-7H,1-3H3,(H2,18,19)(H,21,22);4H,1-3H3,(H,14,15);3*1H.

What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloro-5-iodopyridine-3-carboxamide;6-tert-butyl-2-chloro-5-iodopyridine-3-carboxylic acid;molecular hydrogen?

N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloro-5-iodopyridine-3-carboxamide;6-tert-butyl-2-chloro-5-iodopyridine-3-carboxylic acid;molecular hydrogen has a molecular weight of 840.35 g/mol, XLogP of 6.81, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-chloro-5-iodopyridine-3-carboxamide;6-tert-butyl-2-chloro-5-iodopyridine-3-carboxylic acid;molecular hydrogen is sourced from PubChem (CID 159155513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159155513 — identifiers, structure, computed properties (public domain)

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