(5-acetyl-2-methoxyphenyl)methyl 3-[(4-acetylphenyl)sulfonylamino]propanoate

C21H23NO7S — CID 24818085

IUPAC(5-acetyl-2-methoxyphenyl)methyl 3-[(4-acetylphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)CCNS(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C21H23NO7S/c1-14(23)16-4-7-19(8-5-16)30(26,27)22-11-10-21(25)29-13-18-12-17(15(2)24)6-9-20(18)28-3/h4-9,12,22H,10-11,13H2,1-3H3
InChIKeyUBVYGBCIHPKICZ-UHFFFAOYSA-N
MW433.48 g/mol
LogP2.51
Rot. Bonds10

About (5-acetyl-2-methoxyphenyl)methyl 3-[(4-acetylphenyl)sulfonylamino]propanoate

(5-acetyl-2-methoxyphenyl)methyl 3-[(4-acetylphenyl)sulfonylamino]propanoate (PubChem CID 24818085) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 3-[(4-acetylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 3-[(4-acetylphenyl)sulfonylamino]propanoate
PubChem CID24818085
Molecular FormulaC21H23NO7S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 3-[(4-acetylphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)CCNS(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C21H23NO7S/c1-14(23)16-4-7-19(8-5-16)30(26,27)22-11-10-21(25)29-13-18-12-17(15(2)24)6-9-20(18)28-3/h4-9,12,22H,10-11,13H2,1-3H3
InChIKeyUBVYGBCIHPKICZ-UHFFFAOYSA-N
XLogP2.51
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-[(4-acetylphenyl)sulfonylamino]propanoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-[(4-acetylphenyl)sulfonylamino]propanoate (CID 24818085) is (5-acetyl-2-methoxyphenyl)methyl 3-[(4-acetylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 3-[(4-acetylphenyl)sulfonylamino]propanoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 3-[(4-acetylphenyl)sulfonylamino]propanoate is COc1ccc(C(C)=O)cc1COC(=O)CCNS(=O)(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 3-[(4-acetylphenyl)sulfonylamino]propanoate?
The InChIKey is UBVYGBCIHPKICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-14(23)16-4-7-19(8-5-16)30(26,27)22-11-10-21(25)29-13-18-12-17(15(2)24)6-9-20(18)28-3/h4-9,12,22H,10-11,13H2,1-3H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 3-[(4-acetylphenyl)sulfonylamino]propanoate?
(5-acetyl-2-methoxyphenyl)methyl 3-[(4-acetylphenyl)sulfonylamino]propanoate has a molecular weight of 433.48 g/mol, XLogP of 2.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 3-[(4-acetylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 24818085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).