N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]cyclopropanesulfonamide

C29H27ClF4N2O5S2 — CID 129278279

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

N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]cyclopropanesulfonamide (PubChem CID 129278279) has the molecular formula C29H27ClF4N2O5S2 and a molecular weight of 659.12 g/mol. Its IUPAC name is N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]cyclopropanesulfonamide
• PubChem CID: 129278279
• Molecular Formula: C29H27ClF4N2O5S2
• Molecular Weight: 659.12 g/mol
• Exact Mass: 658.10
• IUPAC Name: N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]cyclopropanesulfonamide
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCNS(=O)(=O)C1CC1)O2)c1c(F)cccc1Cl
• InChI: InChI=1S/C29H27ClF4N2O5S2/c1-18(28-24(30)6-3-7-25(28)31)14-19-8-11-27-26(15-19)36(17-21(41-27)12-13-35-42(37,38)22-9-10-22)43(39,40)23-5-2-4-20(16-23)29(32,33)34/h2-8,11,14-16,21-22,35H,9-10,12-13,17H2,1H3/b18-14+/t21-/m0/s1
• InChIKey: XYFNWEKNTROXCR-TVADFSRQSA-N
• XLogP: 6.49
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.12
LogP ≤ 5	6.49
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 N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]cyclopropanesulfonamide?

The IUPAC name of N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]cyclopropanesulfonamide (CID 129278279) is N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]cyclopropanesulfonamide.

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

The canonical SMILES for N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]cyclopropanesulfonamide is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCNS(=O)(=O)C1CC1)O2)c1c(F)cccc1Cl.

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

The InChIKey is XYFNWEKNTROXCR-TVADFSRQSA-N. The full InChI is InChI=1S/C29H27ClF4N2O5S2/c1-18(28-24(30)6-3-7-25(28)31)14-19-8-11-27-26(15-19)36(17-21(41-27)12-13-35-42(37,38)22-9-10-22)43(39,40)23-5-2-4-20(16-23)29(32,33)34/h2-8,11,14-16,21-22,35H,9-10,12-13,17H2,1H3/b18-14+/t21-/m0/s1.

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

N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]cyclopropanesulfonamide has a molecular weight of 659.12 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 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-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]cyclopropanesulfonamide is sourced from PubChem (CID 129278279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).