4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-ethylsulfonyl-1,4-benzoxazin-3-one

C21H21N3O6S — CID 30849923

IUPAC4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-ethylsulfonyl-1,4-benzoxazin-3-one
SMILESCCOc1ccc(-c2noc(CN3C(=O)COc4ccc(S(=O)(=O)CC)cc43)n2)cc1
InChIInChI=1S/C21H21N3O6S/c1-3-28-15-7-5-14(6-8-15)21-22-19(30-23-21)12-24-17-11-16(31(26,27)4-2)9-10-18(17)29-13-20(24)25/h5-11H,3-4,12-13H2,1-2H3
InChIKeySFSFTNNXBKBZGT-UHFFFAOYSA-N
MW443.48 g/mol
LogP2.85
Rot. Bonds7

About 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-ethylsulfonyl-1,4-benzoxazin-3-one

4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-ethylsulfonyl-1,4-benzoxazin-3-one (PubChem CID 30849923) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-ethylsulfonyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-ethylsulfonyl-1,4-benzoxazin-3-one
PubChem CID30849923
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-ethylsulfonyl-1,4-benzoxazin-3-one
SMILESCCOc1ccc(-c2noc(CN3C(=O)COc4ccc(S(=O)(=O)CC)cc43)n2)cc1
InChIInChI=1S/C21H21N3O6S/c1-3-28-15-7-5-14(6-8-15)21-22-19(30-23-21)12-24-17-11-16(31(26,27)4-2)9-10-18(17)29-13-20(24)25/h5-11H,3-4,12-13H2,1-2H3
InChIKeySFSFTNNXBKBZGT-UHFFFAOYSA-N
XLogP2.85
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-ethylsulfonyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-ethylsulfonyl-1,4-benzoxazin-3-one (CID 30849923) is 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-ethylsulfonyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-ethylsulfonyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-ethylsulfonyl-1,4-benzoxazin-3-one is CCOc1ccc(-c2noc(CN3C(=O)COc4ccc(S(=O)(=O)CC)cc43)n2)cc1.
What is the InChIKey of 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-ethylsulfonyl-1,4-benzoxazin-3-one?
The InChIKey is SFSFTNNXBKBZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-3-28-15-7-5-14(6-8-15)21-22-19(30-23-21)12-24-17-11-16(31(26,27)4-2)9-10-18(17)29-13-20(24)25/h5-11H,3-4,12-13H2,1-2H3.
What are the key properties of 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-ethylsulfonyl-1,4-benzoxazin-3-one?
4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-ethylsulfonyl-1,4-benzoxazin-3-one has a molecular weight of 443.48 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-ethylsulfonyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 30849923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).