(5-acetyl-2-methoxyphenyl)methyl 4-(dimethylsulfamoyl)benzoate

C19H21NO6S — CID 2550787

IUPAC(5-acetyl-2-methoxyphenyl)methyl 4-(dimethylsulfamoyl)benzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C19H21NO6S/c1-13(21)15-7-10-18(25-4)16(11-15)12-26-19(22)14-5-8-17(9-6-14)27(23,24)20(2)3/h5-11H,12H2,1-4H3
InChIKeyKMDHGOHLKSZKSJ-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.51
Rot. Bonds7

About (5-acetyl-2-methoxyphenyl)methyl 4-(dimethylsulfamoyl)benzoate

(5-acetyl-2-methoxyphenyl)methyl 4-(dimethylsulfamoyl)benzoate (PubChem CID 2550787) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 4-(dimethylsulfamoyl)benzoate
PubChem CID2550787
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 4-(dimethylsulfamoyl)benzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C19H21NO6S/c1-13(21)15-7-10-18(25-4)16(11-15)12-26-19(22)14-5-8-17(9-6-14)27(23,24)20(2)3/h5-11H,12H2,1-4H3
InChIKeyKMDHGOHLKSZKSJ-UHFFFAOYSA-N
XLogP2.51
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 4-(dimethylsulfamoyl)benzoate (CID 2550787) is (5-acetyl-2-methoxyphenyl)methyl 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 4-(dimethylsulfamoyl)benzoate is COc1ccc(C(C)=O)cc1COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 4-(dimethylsulfamoyl)benzoate?
The InChIKey is KMDHGOHLKSZKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-13(21)15-7-10-18(25-4)16(11-15)12-26-19(22)14-5-8-17(9-6-14)27(23,24)20(2)3/h5-11H,12H2,1-4H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 4-(dimethylsulfamoyl)benzoate?
(5-acetyl-2-methoxyphenyl)methyl 4-(dimethylsulfamoyl)benzoate has a molecular weight of 391.45 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2550787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).