N-[(3-acetyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide

C20H17ClF6N4O4S — CID 4639974

About N-[(3-acetyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide

N-[(3-acetyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide (PubChem CID 4639974) has the molecular formula C20H17ClF6N4O4S and a molecular weight of 558.89 g/mol. Its IUPAC name is N-[(3-acetyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide.

Molecular Properties

• Compound Name: N-[(3-acetyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide
• PubChem CID: 4639974
• Molecular Formula: C20H17ClF6N4O4S
• Molecular Weight: 558.89 g/mol
• Exact Mass: 558.06
• IUPAC Name: N-[(3-acetyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide
• SMILES: CC(=O)C1=NOC(CN(N(C)c2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C20H17ClF6N4O4S/c1-11(32)17-8-14(35-29-17)10-31(30(2)18-16(21)7-13(9-28-18)20(25,26)27)36(33,34)15-5-3-4-12(6-15)19(22,23)24/h3-7,9,14H,8,10H2,1-2H3
• InChIKey: KYUGGLBTNUGZEM-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 92.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.89
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide?

The IUPAC name of N-[(3-acetyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide (CID 4639974) is N-[(3-acetyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide.

What is the SMILES notation for N-[(3-acetyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide?

The canonical SMILES for N-[(3-acetyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide is CC(=O)C1=NOC(CN(N(C)c2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.

What is the InChIKey of N-[(3-acetyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide?

The InChIKey is KYUGGLBTNUGZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF6N4O4S/c1-11(32)17-8-14(35-29-17)10-31(30(2)18-16(21)7-13(9-28-18)20(25,26)27)36(33,34)15-5-3-4-12(6-15)19(22,23)24/h3-7,9,14H,8,10H2,1-2H3.

What are the key properties of N-[(3-acetyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide?

N-[(3-acetyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide has a molecular weight of 558.89 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-acetyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide is sourced from PubChem (CID 4639974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).