N-[[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide

C25H24Cl2F2N4O4S — CID 123761079

About N-[[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide

N-[[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide (PubChem CID 123761079) has the molecular formula C25H24Cl2F2N4O4S and a molecular weight of 585.46 g/mol. Its IUPAC name is N-[[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide
• PubChem CID: 123761079
• Molecular Formula: C25H24Cl2F2N4O4S
• Molecular Weight: 585.46 g/mol
• Exact Mass: 584.09
• IUPAC Name: N-[[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide
• SMILES: CCn1cc(S(=O)(=O)N2CC(CNC(C)=O)Oc3c(F)cc(C=C(C)c4c(F)cccc4Cl)cc32)c(Cl)n1
• InChI: InChI=1S/C25H24Cl2F2N4O4S/c1-4-32-13-22(25(27)31-32)38(35,36)33-12-17(11-30-15(3)34)37-24-20(29)9-16(10-21(24)33)8-14(2)23-18(26)6-5-7-19(23)28/h5-10,13,17H,4,11-12H2,1-3H3,(H,30,34)
• InChIKey: FHUJJDPJZMVDDZ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.46
LogP ≤ 5	5.14
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-[[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide?

The IUPAC name of N-[[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide (CID 123761079) is N-[[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide.

What is the SMILES notation for N-[[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide?

The canonical SMILES for N-[[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide is CCn1cc(S(=O)(=O)N2CC(CNC(C)=O)Oc3c(F)cc(C=C(C)c4c(F)cccc4Cl)cc32)c(Cl)n1.

What is the InChIKey of N-[[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide?

The InChIKey is FHUJJDPJZMVDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2F2N4O4S/c1-4-32-13-22(25(27)31-32)38(35,36)33-12-17(11-30-15(3)34)37-24-20(29)9-16(10-21(24)33)8-14(2)23-18(26)6-5-7-19(23)28/h5-10,13,17H,4,11-12H2,1-3H3,(H,30,34).

What are the key properties of N-[[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide?

N-[[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide has a molecular weight of 585.46 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide is sourced from PubChem (CID 123761079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).