N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-2-hydroxy-2-methylpropanamide

C30H32ClFN2O5S — CID 129293258

About N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-2-hydroxy-2-methylpropanamide

N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-2-hydroxy-2-methylpropanamide (PubChem CID 129293258) has the molecular formula C30H32ClFN2O5S and a molecular weight of 587.11 g/mol. Its IUPAC name is N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-2-hydroxy-2-methylpropanamide
• PubChem CID: 129293258
• Molecular Formula: C30H32ClFN2O5S
• Molecular Weight: 587.11 g/mol
• Exact Mass: 586.17
• IUPAC Name: N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-2-hydroxy-2-methylpropanamide
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C)c1)C[C@H](CCNC(=O)C(C)(C)O)O2)c1c(F)cccc1Cl
• InChI: InChI=1S/C30H32ClFN2O5S/c1-19-7-5-8-23(15-19)40(37,38)34-18-22(13-14-33-29(35)30(3,4)36)39-27-12-11-21(17-26(27)34)16-20(2)28-24(31)9-6-10-25(28)32/h5-12,15-17,22,36H,13-14,18H2,1-4H3,(H,33,35)/b20-16+/t22-/m0/s1
• InChIKey: QACRMEJADJXINK-PTMWEUFISA-N
• XLogP: 5.58
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.11
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-2-hydroxy-2-methylpropanamide?

The IUPAC name of N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-2-hydroxy-2-methylpropanamide (CID 129293258) is N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-2-hydroxy-2-methylpropanamide.

What is the SMILES notation for N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-2-hydroxy-2-methylpropanamide?

The canonical SMILES for N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-2-hydroxy-2-methylpropanamide is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C)c1)C[C@H](CCNC(=O)C(C)(C)O)O2)c1c(F)cccc1Cl.

What is the InChIKey of N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-2-hydroxy-2-methylpropanamide?

The InChIKey is QACRMEJADJXINK-PTMWEUFISA-N. The full InChI is InChI=1S/C30H32ClFN2O5S/c1-19-7-5-8-23(15-19)40(37,38)34-18-22(13-14-33-29(35)30(3,4)36)39-27-12-11-21(17-26(27)34)16-20(2)28-24(31)9-6-10-25(28)32/h5-12,15-17,22,36H,13-14,18H2,1-4H3,(H,33,35)/b20-16+/t22-/m0/s1.

What are the key properties of N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-2-hydroxy-2-methylpropanamide?

N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 587.11 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 129293258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).