(5-acetyl-2-methoxyphenyl)methyl 3-(benzenesulfonamido)propanoate

C19H21NO6S — CID 7909301

IUPAC(5-acetyl-2-methoxyphenyl)methyl 3-(benzenesulfonamido)propanoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21NO6S/c1-14(21)15-8-9-18(25-2)16(12-15)13-26-19(22)10-11-20-27(23,24)17-6-4-3-5-7-17/h3-9,12,20H,10-11,13H2,1-2H3
InChIKeyWVXCJMBJNHOKCS-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.31
Rot. Bonds9

About (5-acetyl-2-methoxyphenyl)methyl 3-(benzenesulfonamido)propanoate

(5-acetyl-2-methoxyphenyl)methyl 3-(benzenesulfonamido)propanoate (PubChem CID 7909301) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 3-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 3-(benzenesulfonamido)propanoate
PubChem CID7909301
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 3-(benzenesulfonamido)propanoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21NO6S/c1-14(21)15-8-9-18(25-2)16(12-15)13-26-19(22)10-11-20-27(23,24)17-6-4-3-5-7-17/h3-9,12,20H,10-11,13H2,1-2H3
InChIKeyWVXCJMBJNHOKCS-UHFFFAOYSA-N
XLogP2.31
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 41035641
(5-acetyl-2-methoxyphenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 24978644
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 7909287
(5-acetyl-2-methoxyphenyl)methyl 6-(carbamoylamino)hexanoate
CID 8860206
(5-acetyl-2-methoxyphenyl)methyl 4-(methylsulfamoyl)benzoate
CID 46670202
methyl 4-[3-[(4-acetylphenyl)sulfonylamino]propanoyloxymethyl]benzoate
CID 7725653
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate
CID 7909281
(4-chlorophenyl)methyl 3-[(4-acetylphenyl)sulfonylamino]propanoate
CID 7725647
(4-phenylphenyl)methyl 3-(benzenesulfonamido)propanoate
CID 7913084
3-(benzenesulfonamido)-N-[(2-methoxyphenyl)methyl]propanamide
CID 9246179
(5-acetyl-2-methoxyphenyl)methyl 2-(9-oxoacridin-10-yl)acetate
CID 16612383
(5-acetyl-2-methoxyphenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]acetate
CID 8737041

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-(benzenesulfonamido)propanoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-(benzenesulfonamido)propanoate (CID 7909301) is (5-acetyl-2-methoxyphenyl)methyl 3-(benzenesulfonamido)propanoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 3-(benzenesulfonamido)propanoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 3-(benzenesulfonamido)propanoate is COc1ccc(C(C)=O)cc1COC(=O)CCNS(=O)(=O)c1ccccc1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 3-(benzenesulfonamido)propanoate?
The InChIKey is WVXCJMBJNHOKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-14(21)15-8-9-18(25-2)16(12-15)13-26-19(22)10-11-20-27(23,24)17-6-4-3-5-7-17/h3-9,12,20H,10-11,13H2,1-2H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 3-(benzenesulfonamido)propanoate?
(5-acetyl-2-methoxyphenyl)methyl 3-(benzenesulfonamido)propanoate has a molecular weight of 391.45 g/mol, XLogP of 2.31, 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-(benzenesulfonamido)propanoate is sourced from PubChem (CID 7909301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).