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

C28H24ClF2N3O7S — CID 137305200

IUPAC3-[2-[(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]ethoxy]-4H-1,2,4-oxadiazol-5-one
SMILESCOc1cc(S(=O)(=O)N2C[C@H](CCOc3noc(=O)[nH]3)Oc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)ccc1F
InChIInChI=1S/C28H24ClF2N3O7S/c1-16(26-20(29)4-3-5-22(26)31)12-17-6-9-24-23(13-17)34(42(36,37)19-7-8-21(30)25(14-19)38-2)15-18(40-24)10-11-39-27-32-28(35)41-33-27/h3-9,12-14,18H,10-11,15H2,1-2H3,(H,32,33,35)/b16-12+/t18-/m0/s1
InChIKeyNSAVQVRGEVWVBI-QIPRVMPFSA-N
MW620.03 g/mol
LogP5.29
Rot. Bonds9

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

3-[2-[(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]ethoxy]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137305200) has the molecular formula C28H24ClF2N3O7S and a molecular weight of 620.03 g/mol. Its IUPAC name is 3-[2-[(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]ethoxy]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-[(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]ethoxy]-4H-1,2,4-oxadiazol-5-one
PubChem CID137305200
Molecular FormulaC28H24ClF2N3O7S
Molecular Weight620.03 g/mol
Exact Mass619.10
IUPAC Name3-[2-[(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]ethoxy]-4H-1,2,4-oxadiazol-5-one
SMILESCOc1cc(S(=O)(=O)N2C[C@H](CCOc3noc(=O)[nH]3)Oc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)ccc1F
InChIInChI=1S/C28H24ClF2N3O7S/c1-16(26-20(29)4-3-5-22(26)31)12-17-6-9-24-23(13-17)34(42(36,37)19-7-8-21(30)25(14-19)38-2)15-18(40-24)10-11-39-27-32-28(35)41-33-27/h3-9,12-14,18H,10-11,15H2,1-2H3,(H,32,33,35)/b16-12+/t18-/m0/s1
InChIKeyNSAVQVRGEVWVBI-QIPRVMPFSA-N
XLogP5.29
TPSA123.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.03
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(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]ethoxy]-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-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethoxy]-4H-1,2,4-oxadiazol-5-one (CID 137305200) is 3-[2-[(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]ethoxy]-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-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethoxy]-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-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethoxy]-4H-1,2,4-oxadiazol-5-one is COc1cc(S(=O)(=O)N2C[C@H](CCOc3noc(=O)[nH]3)Oc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)ccc1F.
What is the InChIKey of 3-[2-[(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]ethoxy]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is NSAVQVRGEVWVBI-QIPRVMPFSA-N. The full InChI is InChI=1S/C28H24ClF2N3O7S/c1-16(26-20(29)4-3-5-22(26)31)12-17-6-9-24-23(13-17)34(42(36,37)19-7-8-21(30)25(14-19)38-2)15-18(40-24)10-11-39-27-32-28(35)41-33-27/h3-9,12-14,18H,10-11,15H2,1-2H3,(H,32,33,35)/b16-12+/t18-/m0/s1.
What are the key properties of 3-[2-[(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]ethoxy]-4H-1,2,4-oxadiazol-5-one?
3-[2-[(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]ethoxy]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 620.03 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethoxy]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137305200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).