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

C21H25NO6S — CID 24978644

IUPAC(5-acetyl-2-methoxyphenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)CCNS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C21H25NO6S/c1-14-5-7-19(11-15(14)2)29(25,26)22-10-9-21(24)28-13-18-12-17(16(3)23)6-8-20(18)27-4/h5-8,11-12,22H,9-10,13H2,1-4H3
InChIKeyUPSSHTFBWKMHMJ-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.93
Rot. Bonds9

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

(5-acetyl-2-methoxyphenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (PubChem CID 24978644) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
PubChem CID24978644
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)CCNS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C21H25NO6S/c1-14-5-7-19(11-15(14)2)29(25,26)22-10-9-21(24)28-13-18-12-17(16(3)23)6-8-20(18)27-4/h5-8,11-12,22H,9-10,13H2,1-4H3
InChIKeyUPSSHTFBWKMHMJ-UHFFFAOYSA-N
XLogP2.93
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl 3-(benzenesulfonamido)propanoate
CID 7909301
(5-acetyl-2-methoxyphenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 41035641
(2-cyanophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7569153
(5-acetyl-2-methoxyphenyl)methyl 6-(carbamoylamino)hexanoate
CID 8860206
(5-acetyl-2-methoxyphenyl)methyl 4-(methylsulfamoyl)benzoate
CID 46670202
(4,5-dimethoxy-2-methylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234559
(2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7234432
methyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate
CID 43665935
methyl 4-[3-[(4-acetylphenyl)sulfonylamino]propanoyloxymethyl]benzoate
CID 7725653
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7234424
(5-acetyl-2-methoxyphenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]acetate
CID 8737041
N-[3-[2-(4-methoxybenzoyl)hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
CID 2090650

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (CID 24978644) is (5-acetyl-2-methoxyphenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate is COc1ccc(C(C)=O)cc1COC(=O)CCNS(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The InChIKey is UPSSHTFBWKMHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-14-5-7-19(11-15(14)2)29(25,26)22-10-9-21(24)28-13-18-12-17(16(3)23)6-8-20(18)27-4/h5-8,11-12,22H,9-10,13H2,1-4H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
(5-acetyl-2-methoxyphenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate has a molecular weight of 419.50 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 24978644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).