4-[3-[(tert-butylsulfanylamino)methyl]-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid

C18H17Cl3F2N2O3S2 — CID 177238810

About 4-[3-[(tert-butylsulfanylamino)methyl]-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid

4-[3-[(tert-butylsulfanylamino)methyl]-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 177238810) has the molecular formula C18H17Cl3F2N2O3S2 and a molecular weight of 517.83 g/mol. Its IUPAC name is 4-[3-[(tert-butylsulfanylamino)methyl]-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[(tert-butylsulfanylamino)methyl]-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
• PubChem CID: 177238810
• Molecular Formula: C18H17Cl3F2N2O3S2
• Molecular Weight: 517.83 g/mol
• Exact Mass: 515.97
• IUPAC Name: 4-[3-[(tert-butylsulfanylamino)methyl]-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
• SMILES: CC(C)(C)SNCc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C(=O)O)c1Cl
• InChI: InChI=1S/C18H17Cl3F2N2O3S2/c1-17(2,3)30-24-7-8-4-5-9(19)14(13(8)20)29-10-6-11(18(21,22)23)25-15(26)12(10)16(27)28/h4-6,24H,7H2,1-3H3,(H,25,26)(H,27,28)
• InChIKey: XJDFFIQYWIKRRD-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 82.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.83
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(tert-butylsulfanylamino)methyl]-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?

The IUPAC name of 4-[3-[(tert-butylsulfanylamino)methyl]-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 177238810) is 4-[3-[(tert-butylsulfanylamino)methyl]-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid.

What is the SMILES notation for 4-[3-[(tert-butylsulfanylamino)methyl]-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?

The canonical SMILES for 4-[3-[(tert-butylsulfanylamino)methyl]-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid is CC(C)(C)SNCc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C(=O)O)c1Cl.

What is the InChIKey of 4-[3-[(tert-butylsulfanylamino)methyl]-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?

The InChIKey is XJDFFIQYWIKRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3F2N2O3S2/c1-17(2,3)30-24-7-8-4-5-9(19)14(13(8)20)29-10-6-11(18(21,22)23)25-15(26)12(10)16(27)28/h4-6,24H,7H2,1-3H3,(H,25,26)(H,27,28).

What are the key properties of 4-[3-[(tert-butylsulfanylamino)methyl]-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?

4-[3-[(tert-butylsulfanylamino)methyl]-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 517.83 g/mol, XLogP of 6.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(tert-butylsulfanylamino)methyl]-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 177238810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).