4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[5-(2-hydroxyethoxy)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol

C26H27ClFN3O6S — CID 144958440

About 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[5-(2-hydroxyethoxy)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol

4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[5-(2-hydroxyethoxy)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol (PubChem CID 144958440) has the molecular formula C26H27ClFN3O6S and a molecular weight of 564.04 g/mol. Its IUPAC name is 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[5-(2-hydroxyethoxy)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol.

Molecular Properties

• Compound Name: 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[5-(2-hydroxyethoxy)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol
• PubChem CID: 144958440
• Molecular Formula: C26H27ClFN3O6S
• Molecular Weight: 564.04 g/mol
• Exact Mass: 563.13
• IUPAC Name: 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[5-(2-hydroxyethoxy)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol
• SMILES: C=C(O)CC[C@H]1CN(S(=O)(=O)c2cn[nH]c2OCCO)c2cc(/C=C(\C)c3c(F)cccc3Cl)ccc2O1
• InChI: InChI=1S/C26H27ClFN3O6S/c1-16(25-20(27)4-3-5-21(25)28)12-18-7-9-23-22(13-18)31(15-19(37-23)8-6-17(2)33)38(34,35)24-14-29-30-26(24)36-11-10-32/h3-5,7,9,12-14,19,32-33H,2,6,8,10-11,15H2,1H3,(H,29,30)/b16-12+/t19-/m0/s1
• InChIKey: CUXXDCGRYDXFMD-BAILOTOSSA-N
• XLogP: 4.94
• TPSA: 124.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.04
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[5-(2-hydroxyethoxy)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol?

The IUPAC name of 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[5-(2-hydroxyethoxy)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol (CID 144958440) is 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[5-(2-hydroxyethoxy)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol.

What is the SMILES notation for 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[5-(2-hydroxyethoxy)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol?

The canonical SMILES for 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[5-(2-hydroxyethoxy)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol is C=C(O)CC[C@H]1CN(S(=O)(=O)c2cn[nH]c2OCCO)c2cc(/C=C(\C)c3c(F)cccc3Cl)ccc2O1.

What is the InChIKey of 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[5-(2-hydroxyethoxy)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol?

The InChIKey is CUXXDCGRYDXFMD-BAILOTOSSA-N. The full InChI is InChI=1S/C26H27ClFN3O6S/c1-16(25-20(27)4-3-5-21(25)28)12-18-7-9-23-22(13-18)31(15-19(37-23)8-6-17(2)33)38(34,35)24-14-29-30-26(24)36-11-10-32/h3-5,7,9,12-14,19,32-33H,2,6,8,10-11,15H2,1H3,(H,29,30)/b16-12+/t19-/m0/s1.

What are the key properties of 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[5-(2-hydroxyethoxy)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol?

4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[5-(2-hydroxyethoxy)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol has a molecular weight of 564.04 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[5-(2-hydroxyethoxy)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]but-1-en-2-ol is sourced from PubChem (CID 144958440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).