methyl 4-[(2-amino-2-oxoethyl)-butylsulfamoyl]benzoate

C14H20N2O5S — CID 55702922

IUPACmethyl 4-[(2-amino-2-oxoethyl)-butylsulfamoyl]benzoate
SMILESCCCCN(CC(N)=O)S(=O)(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H20N2O5S/c1-3-4-9-16(10-13(15)17)22(19,20)12-7-5-11(6-8-12)14(18)21-2/h5-8H,3-4,9-10H2,1-2H3,(H2,15,17)
InChIKeyPLBXXWRHTYQJIE-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.75
Rot. Bonds8

About methyl 4-[(2-amino-2-oxoethyl)-butylsulfamoyl]benzoate

methyl 4-[(2-amino-2-oxoethyl)-butylsulfamoyl]benzoate (PubChem CID 55702922) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl 4-[(2-amino-2-oxoethyl)-butylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-2-oxoethyl)-butylsulfamoyl]benzoate
PubChem CID55702922
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Namemethyl 4-[(2-amino-2-oxoethyl)-butylsulfamoyl]benzoate
SMILESCCCCN(CC(N)=O)S(=O)(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H20N2O5S/c1-3-4-9-16(10-13(15)17)22(19,20)12-7-5-11(6-8-12)14(18)21-2/h5-8H,3-4,9-10H2,1-2H3,(H2,15,17)
InChIKeyPLBXXWRHTYQJIE-UHFFFAOYSA-N
XLogP0.75
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromophenyl)sulfonyl-butylamino]acetamide
CID 47204425
2-[butyl-(3-sulfamoylphenyl)sulfonylamino]acetamide
CID 55702921
2-[[4-(aminomethyl)-3-methylphenyl]sulfonyl-butylamino]acetamide
CID 106919288
ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040
N-[4-(dibutylsulfamoyl)phenyl]-4-methoxybenzamide
CID 4190675
2-[(4-aminophenyl)sulfonyl-butylamino]-N-hydroxyacetamide
CID 141159834
methyl 4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 79378667
2-[(3-amino-5-methylphenyl)sulfonyl-butylamino]acetamide
CID 61107191
ethyl 4-[(2-ethoxy-2-oxoethyl)-(2-methoxyethyl)sulfamoyl]benzoate
CID 55729104
methyl 4-[[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
CID 2242857
methyl 4-[[2-[ethyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]benzoate
CID 2986721
methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]benzoate
CID 119982539

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-2-oxoethyl)-butylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[(2-amino-2-oxoethyl)-butylsulfamoyl]benzoate (CID 55702922) is methyl 4-[(2-amino-2-oxoethyl)-butylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2-amino-2-oxoethyl)-butylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(2-amino-2-oxoethyl)-butylsulfamoyl]benzoate is CCCCN(CC(N)=O)S(=O)(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(2-amino-2-oxoethyl)-butylsulfamoyl]benzoate?
The InChIKey is PLBXXWRHTYQJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-3-4-9-16(10-13(15)17)22(19,20)12-7-5-11(6-8-12)14(18)21-2/h5-8H,3-4,9-10H2,1-2H3,(H2,15,17).
What are the key properties of methyl 4-[(2-amino-2-oxoethyl)-butylsulfamoyl]benzoate?
methyl 4-[(2-amino-2-oxoethyl)-butylsulfamoyl]benzoate has a molecular weight of 328.39 g/mol, XLogP of 0.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-2-oxoethyl)-butylsulfamoyl]benzoate is sourced from PubChem (CID 55702922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).