2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1,1-dioxothian-4-yl)-2-pyridazin-4-ylacetamide

C21H24ClFN4O4S — CID 168791196

IUPAC2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1,1-dioxothian-4-yl)-2-pyridazin-4-ylacetamide
SMILESO=C(NC1CCS(=O)(=O)CC1)C(c1ccnnc1)N(CCc1cccc(F)c1)C(=O)CCl
InChIInChI=1S/C21H24ClFN4O4S/c22-13-19(28)27(9-5-15-2-1-3-17(23)12-15)20(16-4-8-24-25-14-16)21(29)26-18-6-10-32(30,31)11-7-18/h1-4,8,12,14,18,20H,5-7,9-11,13H2,(H,26,29)
InChIKeyQUKZBWADYUARDV-UHFFFAOYSA-N
MW482.97 g/mol
LogP1.66
Rot. Bonds8

About 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1,1-dioxothian-4-yl)-2-pyridazin-4-ylacetamide

2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1,1-dioxothian-4-yl)-2-pyridazin-4-ylacetamide (PubChem CID 168791196) has the molecular formula C21H24ClFN4O4S and a molecular weight of 482.97 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1,1-dioxothian-4-yl)-2-pyridazin-4-ylacetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1,1-dioxothian-4-yl)-2-pyridazin-4-ylacetamide
PubChem CID168791196
Molecular FormulaC21H24ClFN4O4S
Molecular Weight482.97 g/mol
Exact Mass482.12
IUPAC Name2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1,1-dioxothian-4-yl)-2-pyridazin-4-ylacetamide
SMILESO=C(NC1CCS(=O)(=O)CC1)C(c1ccnnc1)N(CCc1cccc(F)c1)C(=O)CCl
InChIInChI=1S/C21H24ClFN4O4S/c22-13-19(28)27(9-5-15-2-1-3-17(23)12-15)20(16-4-8-24-25-14-16)21(29)26-18-6-10-32(30,31)11-7-18/h1-4,8,12,14,18,20H,5-7,9-11,13H2,(H,26,29)
InChIKeyQUKZBWADYUARDV-UHFFFAOYSA-N
XLogP1.66
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1,1-dioxothian-4-yl)-2-pyridazin-4-ylacetamide?
The IUPAC name of 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1,1-dioxothian-4-yl)-2-pyridazin-4-ylacetamide (CID 168791196) is 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1,1-dioxothian-4-yl)-2-pyridazin-4-ylacetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1,1-dioxothian-4-yl)-2-pyridazin-4-ylacetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1,1-dioxothian-4-yl)-2-pyridazin-4-ylacetamide is O=C(NC1CCS(=O)(=O)CC1)C(c1ccnnc1)N(CCc1cccc(F)c1)C(=O)CCl.
What is the InChIKey of 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1,1-dioxothian-4-yl)-2-pyridazin-4-ylacetamide?
The InChIKey is QUKZBWADYUARDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O4S/c22-13-19(28)27(9-5-15-2-1-3-17(23)12-15)20(16-4-8-24-25-14-16)21(29)26-18-6-10-32(30,31)11-7-18/h1-4,8,12,14,18,20H,5-7,9-11,13H2,(H,26,29).
What are the key properties of 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1,1-dioxothian-4-yl)-2-pyridazin-4-ylacetamide?
2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1,1-dioxothian-4-yl)-2-pyridazin-4-ylacetamide has a molecular weight of 482.97 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1,1-dioxothian-4-yl)-2-pyridazin-4-ylacetamide is sourced from PubChem (CID 168791196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).