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

C19H20ClNO6S — CID 41035641

IUPAC(5-acetyl-2-methoxyphenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)CCNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H20ClNO6S/c1-13(22)14-6-7-18(26-2)15(10-14)12-27-19(23)8-9-21-28(24,25)17-5-3-4-16(20)11-17/h3-7,10-11,21H,8-9,12H2,1-2H3
InChIKeyXZPGLPPVFNRTIK-UHFFFAOYSA-N
MW425.89 g/mol
LogP2.96
Rot. Bonds9

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

(5-acetyl-2-methoxyphenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate (PubChem CID 41035641) has the molecular formula C19H20ClNO6S and a molecular weight of 425.89 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
PubChem CID41035641
Molecular FormulaC19H20ClNO6S
Molecular Weight425.89 g/mol
Exact Mass425.07
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)CCNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H20ClNO6S/c1-13(22)14-6-7-18(26-2)15(10-14)12-27-19(23)8-9-21-28(24,25)17-5-3-4-16(20)11-17/h3-7,10-11,21H,8-9,12H2,1-2H3
InChIKeyXZPGLPPVFNRTIK-UHFFFAOYSA-N
XLogP2.96
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 52.96
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-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 24978644
(5-acetyl-2-methoxyphenyl)methyl 6-(carbamoylamino)hexanoate
CID 8860206
(4-fluorophenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 42982280
(4-bromophenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 42982279
(5-acetyl-2-methoxyphenyl)methyl 4-(methylsulfamoyl)benzoate
CID 46670202
(4-chlorophenyl)methyl 3-[(4-acetylphenyl)sulfonylamino]propanoate
CID 7725647
(5-acetyl-2-methoxyphenyl)methyl 2-(4-chloro-2-methylphenoxy)acetate
CID 7779381
N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 113054992
(5-acetyl-2-methoxyphenyl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 35808878
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 46805218
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 7909287

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate (CID 41035641) is (5-acetyl-2-methoxyphenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate is COc1ccc(C(C)=O)cc1COC(=O)CCNS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is XZPGLPPVFNRTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO6S/c1-13(22)14-6-7-18(26-2)15(10-14)12-27-19(23)8-9-21-28(24,25)17-5-3-4-16(20)11-17/h3-7,10-11,21H,8-9,12H2,1-2H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate?
(5-acetyl-2-methoxyphenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 425.89 g/mol, XLogP of 2.96, 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-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 41035641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).