3-[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]-4H-1,2,4-oxadiazol-5-one

About 3-[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]-4H-1,2,4-oxadiazol-5-one

3-[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]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137107178) has the molecular formula C28H22ClF4N3O5S and a molecular weight of 624.01 g/mol. Its IUPAC name is 3-[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]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name	3-[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]-4H-1,2,4-oxadiazol-5-one
PubChem CID	137107178
Molecular Formula	C28H22ClF4N3O5S
Molecular Weight	624.01 g/mol
Exact Mass	623.09
IUPAC Name	3-[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]-4H-1,2,4-oxadiazol-5-one
SMILES	C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCc1noc(=O)[nH]1)O2)c1c(F)cccc1Cl
InChI	InChI=1S/C28H22ClF4N3O5S/c1-16(26-21(29)6-3-7-22(26)30)12-17-8-10-24-23(13-17)36(15-19(40-24)9-11-25-34-27(37)41-35-25)42(38,39)20-5-2-4-18(14-20)28(31,32)33/h2-8,10,12-14,19H,9,11,15H2,1H3,(H,34,35,37)/b16-12+/t19-/m0/s1
InChIKey	JJUJTVUWOIUHRP-BAILOTOSSA-N
XLogP	6.32
TPSA	105.50 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.01
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[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]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[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]-4H-1,2,4-oxadiazol-5-one (CID 137107178) is 3-[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]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[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]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[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]-4H-1,2,4-oxadiazol-5-one is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCc1noc(=O)[nH]1)O2)c1c(F)cccc1Cl.

What is the InChIKey of 3-[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]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is JJUJTVUWOIUHRP-BAILOTOSSA-N. The full InChI is InChI=1S/C28H22ClF4N3O5S/c1-16(26-21(29)6-3-7-22(26)30)12-17-8-10-24-23(13-17)36(15-19(40-24)9-11-25-34-27(37)41-35-25)42(38,39)20-5-2-4-18(14-20)28(31,32)33/h2-8,10,12-14,19H,9,11,15H2,1H3,(H,34,35,37)/b16-12+/t19-/m0/s1.

What are the key properties of 3-[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]-4H-1,2,4-oxadiazol-5-one?

3-[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]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 624.01 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137107178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).