[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

C21H22FNO6S — CID 4306640

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1
InChIInChI=1S/C21H22FNO6S/c1-14-3-4-15(2)17(11-14)20(24)13-29-21(25)18-12-16(5-6-19(18)22)30(26,27)23-7-9-28-10-8-23/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyFOTQRMJJLXIEMB-UHFFFAOYSA-N
MW435.47 g/mol
LogP2.50
Rot. Bonds6

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 4306640) has the molecular formula C21H22FNO6S and a molecular weight of 435.47 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID4306640
Molecular FormulaC21H22FNO6S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1
InChIInChI=1S/C21H22FNO6S/c1-14-3-4-15(2)17(11-14)20(24)13-29-21(25)18-12-16(5-6-19(18)22)30(26,27)23-7-9-28-10-8-23/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyFOTQRMJJLXIEMB-UHFFFAOYSA-N
XLogP2.50
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (CID 4306640) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is Cc1ccc(C)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is FOTQRMJJLXIEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO6S/c1-14-3-4-15(2)17(11-14)20(24)13-29-21(25)18-12-16(5-6-19(18)22)30(26,27)23-7-9-28-10-8-23/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 435.47 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4306640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).