methyl 2-[(4-methylbenzoyl)amino]ethanesulfonate

C11H15NO4S — CID 130439386

IUPACmethyl 2-[(4-methylbenzoyl)amino]ethanesulfonate
SMILESCOS(=O)(=O)CCNC(=O)c1ccc(C)cc1
InChIInChI=1S/C11H15NO4S/c1-9-3-5-10(6-4-9)11(13)12-7-8-17(14,15)16-2/h3-6H,7-8H2,1-2H3,(H,12,13)
InChIKeyWIFSOFBTUIPDDP-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.70
Rot. Bonds5

About methyl 2-[(4-methylbenzoyl)amino]ethanesulfonate

methyl 2-[(4-methylbenzoyl)amino]ethanesulfonate (PubChem CID 130439386) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is methyl 2-[(4-methylbenzoyl)amino]ethanesulfonate.

Molecular Properties

Compound Namemethyl 2-[(4-methylbenzoyl)amino]ethanesulfonate
PubChem CID130439386
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Namemethyl 2-[(4-methylbenzoyl)amino]ethanesulfonate
SMILESCOS(=O)(=O)CCNC(=O)c1ccc(C)cc1
InChIInChI=1S/C11H15NO4S/c1-9-3-5-10(6-4-9)11(13)12-7-8-17(14,15)16-2/h3-6H,7-8H2,1-2H3,(H,12,13)
InChIKeyWIFSOFBTUIPDDP-UHFFFAOYSA-N
XLogP0.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801
N-(2-aminooxyethyl)-4-methylbenzamide
CID 39239063
N-[2-[bis[2-[(4-methylbenzoyl)amino]ethyl]amino]ethyl]-4-methylbenzamide
CID 15462667
N-[2-(chloromethylsulfonylamino)ethyl]-4-methylbenzamide
CID 63663947
methyl 3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate
CID 54880678
4-methyl-N-[2-(2-propylsulfonylethylamino)ethyl]benzamide
CID 106723308
4-methyl-N-[3-(methylamino)propyl]benzamide
CID 18336628
but-1-ene;ethane;2-[(4-methylbenzoyl)amino]ethyl hydrogen sulfate
CID 156742303
N-(3-aminooxypropyl)-4-methylbenzamide
CID 39242066
methyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate
CID 113071226

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylbenzoyl)amino]ethanesulfonate?
The IUPAC name of methyl 2-[(4-methylbenzoyl)amino]ethanesulfonate (CID 130439386) is methyl 2-[(4-methylbenzoyl)amino]ethanesulfonate.
What is the SMILES notation for methyl 2-[(4-methylbenzoyl)amino]ethanesulfonate?
The canonical SMILES for methyl 2-[(4-methylbenzoyl)amino]ethanesulfonate is COS(=O)(=O)CCNC(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4-methylbenzoyl)amino]ethanesulfonate?
The InChIKey is WIFSOFBTUIPDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-9-3-5-10(6-4-9)11(13)12-7-8-17(14,15)16-2/h3-6H,7-8H2,1-2H3,(H,12,13).
What are the key properties of methyl 2-[(4-methylbenzoyl)amino]ethanesulfonate?
methyl 2-[(4-methylbenzoyl)amino]ethanesulfonate has a molecular weight of 257.31 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylbenzoyl)amino]ethanesulfonate is sourced from PubChem (CID 130439386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).