S-tert-butylthiohydroxylamine;ethane;8-methyl-1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline

C29H46N4O2S2 — CID 170980960

About S-tert-butylthiohydroxylamine;ethane;8-methyl-1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline

S-tert-butylthiohydroxylamine;ethane;8-methyl-1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline (PubChem CID 170980960) has the molecular formula C29H46N4O2S2 and a molecular weight of 546.85 g/mol. Its IUPAC name is S-tert-butylthiohydroxylamine;ethane;8-methyl-1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline.

Molecular Properties

• Compound Name: S-tert-butylthiohydroxylamine;ethane;8-methyl-1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
• PubChem CID: 170980960
• Molecular Formula: C29H46N4O2S2
• Molecular Weight: 546.85 g/mol
• Exact Mass: 546.31
• IUPAC Name: S-tert-butylthiohydroxylamine;ethane;8-methyl-1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
• SMILES: CC.CC.CC(C)(C)SN.Cc1cc(-c2cnn(C)c2)ccc1S(=O)(=O)N1CCCc2cccc(C)c21
• InChI: InChI=1S/C21H23N3O2S.C4H11NS.2C2H6/c1-15-6-4-7-17-8-5-11-24(21(15)17)27(25,26)20-10-9-18(12-16(20)2)19-13-22-23(3)14-19;1-4(2,3)6-5;2*1-2/h4,6-7,9-10,12-14H,5,8,11H2,1-3H3;5H2,1-3H3;2*1-2H3
• InChIKey: NKNOVWYZPZXKKP-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 81.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.85
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-tert-butylthiohydroxylamine;ethane;8-methyl-1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?

The IUPAC name of S-tert-butylthiohydroxylamine;ethane;8-methyl-1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline (CID 170980960) is S-tert-butylthiohydroxylamine;ethane;8-methyl-1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline.

What is the SMILES notation for S-tert-butylthiohydroxylamine;ethane;8-methyl-1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?

The canonical SMILES for S-tert-butylthiohydroxylamine;ethane;8-methyl-1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline is CC.CC.CC(C)(C)SN.Cc1cc(-c2cnn(C)c2)ccc1S(=O)(=O)N1CCCc2cccc(C)c21.

What is the InChIKey of S-tert-butylthiohydroxylamine;ethane;8-methyl-1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?

The InChIKey is NKNOVWYZPZXKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S.C4H11NS.2C2H6/c1-15-6-4-7-17-8-5-11-24(21(15)17)27(25,26)20-10-9-18(12-16(20)2)19-13-22-23(3)14-19;1-4(2,3)6-5;2*1-2/h4,6-7,9-10,12-14H,5,8,11H2,1-3H3;5H2,1-3H3;2*1-2H3.

What are the key properties of S-tert-butylthiohydroxylamine;ethane;8-methyl-1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?

S-tert-butylthiohydroxylamine;ethane;8-methyl-1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline has a molecular weight of 546.85 g/mol, XLogP of 7.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-tert-butylthiohydroxylamine;ethane;8-methyl-1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 170980960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).