(5-acetyl-2-methoxyphenyl)methyl 4-morpholin-4-ylsulfonylbenzoate

C21H23NO7S — CID 2418345

IUPAC(5-acetyl-2-methoxyphenyl)methyl 4-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H23NO7S/c1-15(23)17-5-8-20(27-2)18(13-17)14-29-21(24)16-3-6-19(7-4-16)30(25,26)22-9-11-28-12-10-22/h3-8,13H,9-12,14H2,1-2H3
InChIKeyMUNIFAFQCYATFM-UHFFFAOYSA-N
MW433.48 g/mol
LogP2.28
Rot. Bonds7

About (5-acetyl-2-methoxyphenyl)methyl 4-morpholin-4-ylsulfonylbenzoate

(5-acetyl-2-methoxyphenyl)methyl 4-morpholin-4-ylsulfonylbenzoate (PubChem CID 2418345) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 4-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 4-morpholin-4-ylsulfonylbenzoate
PubChem CID2418345
Molecular FormulaC21H23NO7S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 4-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H23NO7S/c1-15(23)17-5-8-20(27-2)18(13-17)14-29-21(24)16-3-6-19(7-4-16)30(25,26)22-9-11-28-12-10-22/h3-8,13H,9-12,14H2,1-2H3
InChIKeyMUNIFAFQCYATFM-UHFFFAOYSA-N
XLogP2.28
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 4-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 4-morpholin-4-ylsulfonylbenzoate (CID 2418345) is (5-acetyl-2-methoxyphenyl)methyl 4-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 4-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 4-morpholin-4-ylsulfonylbenzoate is COc1ccc(C(C)=O)cc1COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 4-morpholin-4-ylsulfonylbenzoate?
The InChIKey is MUNIFAFQCYATFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-15(23)17-5-8-20(27-2)18(13-17)14-29-21(24)16-3-6-19(7-4-16)30(25,26)22-9-11-28-12-10-22/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 4-morpholin-4-ylsulfonylbenzoate?
(5-acetyl-2-methoxyphenyl)methyl 4-morpholin-4-ylsulfonylbenzoate has a molecular weight of 433.48 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 4-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2418345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).