3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanamide

C28H26ClF4N3O6S — CID 162595200

About 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanamide

3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanamide (PubChem CID 162595200) has the molecular formula C28H26ClF4N3O6S and a molecular weight of 644.04 g/mol. Its IUPAC name is 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanamide
• PubChem CID: 162595200
• Molecular Formula: C28H26ClF4N3O6S
• Molecular Weight: 644.04 g/mol
• Exact Mass: 643.12
• IUPAC Name: 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanamide
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cc(C(F)(F)F)cnc1OCCO)C[C@H](CCC(N)=O)O2)c1c(F)cccc1Cl
• InChI: InChI=1S/C28H26ClF4N3O6S/c1-16(26-20(29)3-2-4-21(26)30)11-17-5-7-23-22(12-17)36(15-19(42-23)6-8-25(34)38)43(39,40)24-13-18(28(31,32)33)14-35-27(24)41-10-9-37/h2-5,7,11-14,19,37H,6,8-10,15H2,1H3,(H2,34,38)/b16-11+/t19-/m0/s1
• InChIKey: VIERAYHTQPSTLS-SKTWIKFTSA-N
• XLogP: 5.05
• TPSA: 132.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.04
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanamide?

The IUPAC name of 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanamide (CID 162595200) is 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanamide.

What is the SMILES notation for 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanamide?

The canonical SMILES for 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanamide is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cc(C(F)(F)F)cnc1OCCO)C[C@H](CCC(N)=O)O2)c1c(F)cccc1Cl.

What is the InChIKey of 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanamide?

The InChIKey is VIERAYHTQPSTLS-SKTWIKFTSA-N. The full InChI is InChI=1S/C28H26ClF4N3O6S/c1-16(26-20(29)3-2-4-21(26)30)11-17-5-7-23-22(12-17)36(15-19(42-23)6-8-25(34)38)43(39,40)24-13-18(28(31,32)33)14-35-27(24)41-10-9-37/h2-5,7,11-14,19,37H,6,8-10,15H2,1H3,(H2,34,38)/b16-11+/t19-/m0/s1.

What are the key properties of 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanamide?

3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanamide has a molecular weight of 644.04 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanamide is sourced from PubChem (CID 162595200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).