(4-ethoxy-4-oxobutyl) 4-(dimethylsulfamoyl)benzoate

C15H21NO6S — CID 2560274

IUPAC(4-ethoxy-4-oxobutyl) 4-(dimethylsulfamoyl)benzoate
SMILESCCOC(=O)CCCOC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C15H21NO6S/c1-4-21-14(17)6-5-11-22-15(18)12-7-9-13(10-8-12)23(19,20)16(2)3/h7-10H,4-6,11H2,1-3H3
InChIKeyQUODPPAHGGMIMV-UHFFFAOYSA-N
MW343.40 g/mol
LogP1.44
Rot. Bonds8

About (4-ethoxy-4-oxobutyl) 4-(dimethylsulfamoyl)benzoate

(4-ethoxy-4-oxobutyl) 4-(dimethylsulfamoyl)benzoate (PubChem CID 2560274) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is (4-ethoxy-4-oxobutyl) 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-ethoxy-4-oxobutyl) 4-(dimethylsulfamoyl)benzoate
PubChem CID2560274
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name(4-ethoxy-4-oxobutyl) 4-(dimethylsulfamoyl)benzoate
SMILESCCOC(=O)CCCOC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C15H21NO6S/c1-4-21-14(17)6-5-11-22-15(18)12-7-9-13(10-8-12)23(19,20)16(2)3/h7-10H,4-6,11H2,1-3H3
InChIKeyQUODPPAHGGMIMV-UHFFFAOYSA-N
XLogP1.44
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-4-oxobutyl) 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of (4-ethoxy-4-oxobutyl) 4-(dimethylsulfamoyl)benzoate (CID 2560274) is (4-ethoxy-4-oxobutyl) 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (4-ethoxy-4-oxobutyl) 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (4-ethoxy-4-oxobutyl) 4-(dimethylsulfamoyl)benzoate is CCOC(=O)CCCOC(=O)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of (4-ethoxy-4-oxobutyl) 4-(dimethylsulfamoyl)benzoate?
The InChIKey is QUODPPAHGGMIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-4-21-14(17)6-5-11-22-15(18)12-7-9-13(10-8-12)23(19,20)16(2)3/h7-10H,4-6,11H2,1-3H3.
What are the key properties of (4-ethoxy-4-oxobutyl) 4-(dimethylsulfamoyl)benzoate?
(4-ethoxy-4-oxobutyl) 4-(dimethylsulfamoyl)benzoate has a molecular weight of 343.40 g/mol, XLogP of 1.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-4-oxobutyl) 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2560274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).