4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazine;N-ethylacetamide

C26H29Cl2FN4O4S — CID 144958402

About 4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazine;N-ethylacetamide

4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazine;N-ethylacetamide (PubChem CID 144958402) has the molecular formula C26H29Cl2FN4O4S and a molecular weight of 583.51 g/mol. Its IUPAC name is 4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazine;N-ethylacetamide.

Molecular Properties

• Compound Name: 4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazine;N-ethylacetamide
• PubChem CID: 144958402
• Molecular Formula: C26H29Cl2FN4O4S
• Molecular Weight: 583.51 g/mol
• Exact Mass: 582.13
• IUPAC Name: 4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazine;N-ethylacetamide
• SMILES: CCNC(C)=O.CCn1cc(S(=O)(=O)N2CCOc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)c(Cl)n1
• InChI: InChI=1S/C22H20Cl2FN3O3S.C4H9NO/c1-3-27-13-20(22(24)26-27)32(29,30)28-9-10-31-19-8-7-15(12-18(19)28)11-14(2)21-16(23)5-4-6-17(21)25;1-3-5-4(2)6/h4-8,11-13H,3,9-10H2,1-2H3;3H2,1-2H3,(H,5,6)/b14-11+
• InChIKey: KZNZCDZCMPSMAI-JHGYPSGKSA-N
• XLogP: 5.64
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.51
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazine;N-ethylacetamide?

The IUPAC name of 4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazine;N-ethylacetamide (CID 144958402) is 4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazine;N-ethylacetamide.

What is the SMILES notation for 4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazine;N-ethylacetamide?

The canonical SMILES for 4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazine;N-ethylacetamide is CCNC(C)=O.CCn1cc(S(=O)(=O)N2CCOc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)c(Cl)n1.

What is the InChIKey of 4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazine;N-ethylacetamide?

The InChIKey is KZNZCDZCMPSMAI-JHGYPSGKSA-N. The full InChI is InChI=1S/C22H20Cl2FN3O3S.C4H9NO/c1-3-27-13-20(22(24)26-27)32(29,30)28-9-10-31-19-8-7-15(12-18(19)28)11-14(2)21-16(23)5-4-6-17(21)25;1-3-5-4(2)6/h4-8,11-13H,3,9-10H2,1-2H3;3H2,1-2H3,(H,5,6)/b14-11+;.

What are the key properties of 4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazine;N-ethylacetamide?

4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazine;N-ethylacetamide has a molecular weight of 583.51 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazine;N-ethylacetamide is sourced from PubChem (CID 144958402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).