1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate;ethane;sulfane

C21H28ClFN6O4S2 — CID 166129628

About 1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate;ethane;sulfane

1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate;ethane;sulfane (PubChem CID 166129628) has the molecular formula C21H28ClFN6O4S2 and a molecular weight of 547.08 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate;ethane;sulfane.

Molecular Properties

• Compound Name: 1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate;ethane;sulfane
• PubChem CID: 166129628
• Molecular Formula: C21H28ClFN6O4S2
• Molecular Weight: 547.08 g/mol
• Exact Mass: 546.13
• IUPAC Name: 1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate;ethane;sulfane
• SMILES: CC.CC(OC(=O)Nc1c(-c2ncc(OOSN(C)C)cc2F)cnn1C)c1cccnc1Cl.S
• InChI: InChI=1S/C19H20ClFN6O4S.C2H6.H2S/c1-11(13-6-5-7-22-17(13)20)29-19(28)25-18-14(10-24-27(18)4)16-15(21)8-12(9-23-16)30-31-32-26(2)3;1-2;/h5-11H,1-4H3,(H,25,28);1-2H3;1H2
• InChIKey: SWYGFTWGAOGBLQ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 103.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.08
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate;ethane;sulfane?

The IUPAC name of 1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate;ethane;sulfane (CID 166129628) is 1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate;ethane;sulfane.

What is the SMILES notation for 1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate;ethane;sulfane?

The canonical SMILES for 1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate;ethane;sulfane is CC.CC(OC(=O)Nc1c(-c2ncc(OOSN(C)C)cc2F)cnn1C)c1cccnc1Cl.S.

What is the InChIKey of 1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate;ethane;sulfane?

The InChIKey is SWYGFTWGAOGBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN6O4S.C2H6.H2S/c1-11(13-6-5-7-22-17(13)20)29-19(28)25-18-14(10-24-27(18)4)16-15(21)8-12(9-23-16)30-31-32-26(2)3;1-2;/h5-11H,1-4H3,(H,25,28);1-2H3;1H2.

What are the key properties of 1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate;ethane;sulfane?

1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate;ethane;sulfane has a molecular weight of 547.08 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate;ethane;sulfane is sourced from PubChem (CID 166129628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).