N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide

C24H23Cl2FN4O4S — CID 129278827

About N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide

N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide (PubChem CID 129278827) has the molecular formula C24H23Cl2FN4O4S and a molecular weight of 553.44 g/mol. Its IUPAC name is N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide
• PubChem CID: 129278827
• Molecular Formula: C24H23Cl2FN4O4S
• Molecular Weight: 553.44 g/mol
• Exact Mass: 552.08
• IUPAC Name: N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide
• SMILES: CCn1cc(S(=O)(=O)N2C[C@H](CNC(C)=O)Oc3ccc(/C=C/c4c(F)cccc4Cl)cc32)c(Cl)n1
• InChI: InChI=1S/C24H23Cl2FN4O4S/c1-3-30-14-23(24(26)29-30)36(33,34)31-13-17(12-28-15(2)32)35-22-10-8-16(11-21(22)31)7-9-18-19(25)5-4-6-20(18)27/h4-11,14,17H,3,12-13H2,1-2H3,(H,28,32)/b9-7+/t17-/m0/s1
• InChIKey: ATYIJCGWAOBAFP-LKUPDRCFSA-N
• XLogP: 4.61
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.44
LogP ≤ 5	4.61
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 N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide?

The IUPAC name of N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide (CID 129278827) is N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide.

What is the SMILES notation for N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide?

The canonical SMILES for N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide is CCn1cc(S(=O)(=O)N2C[C@H](CNC(C)=O)Oc3ccc(/C=C/c4c(F)cccc4Cl)cc32)c(Cl)n1.

What is the InChIKey of N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide?

The InChIKey is ATYIJCGWAOBAFP-LKUPDRCFSA-N. The full InChI is InChI=1S/C24H23Cl2FN4O4S/c1-3-30-14-23(24(26)29-30)36(33,34)31-13-17(12-28-15(2)32)35-22-10-8-16(11-21(22)31)7-9-18-19(25)5-4-6-20(18)27/h4-11,14,17H,3,12-13H2,1-2H3,(H,28,32)/b9-7+/t17-/m0/s1.

What are the key properties of N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide?

N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide has a molecular weight of 553.44 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide is sourced from PubChem (CID 129278827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).