4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol

C29H30ClF2NO5S — CID 126662437

About 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol

4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol (PubChem CID 126662437) has the molecular formula C29H30ClF2NO5S and a molecular weight of 578.08 g/mol. Its IUPAC name is 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol
• PubChem CID: 126662437
• Molecular Formula: C29H30ClF2NO5S
• Molecular Weight: 578.08 g/mol
• Exact Mass: 577.15
• IUPAC Name: 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol
• SMILES: COc1cc(S(=O)(=O)N2C[C@H](CCC(C)(C)O)Oc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)ccc1F
• InChI: InChI=1S/C29H30ClF2NO5S/c1-18(28-22(30)6-5-7-24(28)32)14-19-8-11-26-25(15-19)33(17-20(38-26)12-13-29(2,3)34)39(35,36)21-9-10-23(31)27(16-21)37-4/h5-11,14-16,20,34H,12-13,17H2,1-4H3/b18-14+/t20-/m0/s1
• InChIKey: VFUVRXJMAKPJGY-GJPUVDBCSA-N
• XLogP: 6.69
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.08
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
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 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol?

The IUPAC name of 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol (CID 126662437) is 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol.

What is the SMILES notation for 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol?

The canonical SMILES for 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol is COc1cc(S(=O)(=O)N2C[C@H](CCC(C)(C)O)Oc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)ccc1F.

What is the InChIKey of 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol?

The InChIKey is VFUVRXJMAKPJGY-GJPUVDBCSA-N. The full InChI is InChI=1S/C29H30ClF2NO5S/c1-18(28-22(30)6-5-7-24(28)32)14-19-8-11-26-25(15-19)33(17-20(38-26)12-13-29(2,3)34)39(35,36)21-9-10-23(31)27(16-21)37-4/h5-11,14-16,20,34H,12-13,17H2,1-4H3/b18-14+/t20-/m0/s1.

What are the key properties of 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol?

4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol has a molecular weight of 578.08 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 126662437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).