ethyl 2-[4-(butylsulfamoylmethyl)phenyl]acetate

C15H23NO4S — CID 58942884

IUPACethyl 2-[4-(butylsulfamoylmethyl)phenyl]acetate
SMILESCCCCNS(=O)(=O)Cc1ccc(CC(=O)OCC)cc1
InChIInChI=1S/C15H23NO4S/c1-3-5-10-16-21(18,19)12-14-8-6-13(7-9-14)11-15(17)20-4-2/h6-9,16H,3-5,10-12H2,1-2H3
InChIKeyAHIWOKDXUJFFRV-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.01
Rot. Bonds9

About ethyl 2-[4-(butylsulfamoylmethyl)phenyl]acetate

ethyl 2-[4-(butylsulfamoylmethyl)phenyl]acetate (PubChem CID 58942884) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is ethyl 2-[4-(butylsulfamoylmethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(butylsulfamoylmethyl)phenyl]acetate
PubChem CID58942884
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Nameethyl 2-[4-(butylsulfamoylmethyl)phenyl]acetate
SMILESCCCCNS(=O)(=O)Cc1ccc(CC(=O)OCC)cc1
InChIInChI=1S/C15H23NO4S/c1-3-5-10-16-21(18,19)12-14-8-6-13(7-9-14)11-15(17)20-4-2/h6-9,16H,3-5,10-12H2,1-2H3
InChIKeyAHIWOKDXUJFFRV-UHFFFAOYSA-N
XLogP2.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-(butylsulfamoylmethyl)phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(4-aminophenyl)methylsulfonylamino]butanoate
CID 64575379
N-butyl-1-(4-chlorophenyl)methanesulfonamide
CID 18891362
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
1-[4-(aminomethyl)phenyl]-N-octylmethanesulfonamide
CID 115567343
ethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate
CID 64576918
ethyl 2-[4-[butyl(methyl)amino]phenyl]acetate
CID 90146756
N-octadecyl-1-phenylmethanesulfonamide
CID 139636949
ethyl 2-phenylacetate
CID 7590
ethyl 2-[4-(3-aminopropoxy)phenyl]acetate
CID 162639938
1-(4-aminophenyl)-N-propylmethanesulfonamide
CID 28546657
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
4-(2-ethoxy-2-oxoethyl)benzenesulfinate
CID 144684303

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(butylsulfamoylmethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(butylsulfamoylmethyl)phenyl]acetate (CID 58942884) is ethyl 2-[4-(butylsulfamoylmethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(butylsulfamoylmethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(butylsulfamoylmethyl)phenyl]acetate is CCCCNS(=O)(=O)Cc1ccc(CC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[4-(butylsulfamoylmethyl)phenyl]acetate?
The InChIKey is AHIWOKDXUJFFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-3-5-10-16-21(18,19)12-14-8-6-13(7-9-14)11-15(17)20-4-2/h6-9,16H,3-5,10-12H2,1-2H3.
What are the key properties of ethyl 2-[4-(butylsulfamoylmethyl)phenyl]acetate?
ethyl 2-[4-(butylsulfamoylmethyl)phenyl]acetate has a molecular weight of 313.42 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(butylsulfamoylmethyl)phenyl]acetate is sourced from PubChem (CID 58942884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).