tert-butyl 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]carbamate

C31H31ClF4N2O5S — CID 129306845

About tert-butyl 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]carbamate

tert-butyl 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]carbamate (PubChem CID 129306845) has the molecular formula C31H31ClF4N2O5S and a molecular weight of 655.11 g/mol. Its IUPAC name is tert-butyl 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]carbamate.

Molecular Properties

• Compound Name: tert-butyl 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]carbamate
• PubChem CID: 129306845
• Molecular Formula: C31H31ClF4N2O5S
• Molecular Weight: 655.11 g/mol
• Exact Mass: 654.16
• IUPAC Name: tert-butyl 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]carbamate
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCNC(=O)OC(C)(C)C)O2)c1c(F)cccc1Cl
• InChI: InChI=1S/C31H31ClF4N2O5S/c1-19(28-24(32)9-6-10-25(28)33)15-20-11-12-27-26(16-20)38(18-22(42-27)13-14-37-29(39)43-30(2,3)4)44(40,41)23-8-5-7-21(17-23)31(34,35)36/h5-12,15-17,22H,13-14,18H2,1-4H3,(H,37,39)/b19-15+/t22-/m0/s1
• InChIKey: IKQQVYKSUBICTG-SIWPHUPXSA-N
• XLogP: 7.93
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.11
LogP ≤ 5	7.93
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 tert-butyl 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]carbamate?

The IUPAC name of tert-butyl 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]carbamate (CID 129306845) is tert-butyl 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]carbamate.

What is the SMILES notation for tert-butyl 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]carbamate?

The canonical SMILES for tert-butyl 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]carbamate is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCNC(=O)OC(C)(C)C)O2)c1c(F)cccc1Cl.

What is the InChIKey of tert-butyl 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]carbamate?

The InChIKey is IKQQVYKSUBICTG-SIWPHUPXSA-N. The full InChI is InChI=1S/C31H31ClF4N2O5S/c1-19(28-24(32)9-6-10-25(28)33)15-20-11-12-27-26(16-20)38(18-22(42-27)13-14-37-29(39)43-30(2,3)4)44(40,41)23-8-5-7-21(17-23)31(34,35)36/h5-12,15-17,22H,13-14,18H2,1-4H3,(H,37,39)/b19-15+/t22-/m0/s1.

What are the key properties of tert-butyl 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]carbamate?

tert-butyl 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]carbamate has a molecular weight of 655.11 g/mol, XLogP of 7.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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]carbamate is sourced from PubChem (CID 129306845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).