5-acetamido-2-ethyl-4-methylbenzenesulfonic acid

C11H15NO4S — CID 163508311

IUPAC5-acetamido-2-ethyl-4-methylbenzenesulfonic acid
SMILESCCc1cc(C)c(NC(C)=O)cc1S(=O)(=O)O
InChIInChI=1S/C11H15NO4S/c1-4-9-5-7(2)10(12-8(3)13)6-11(9)17(14,15)16/h5-6H,4H2,1-3H3,(H,12,13)(H,14,15,16)
InChIKeyDAMOBQYSJWYAFY-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.76
Rot. Bonds3

About 5-acetamido-2-ethyl-4-methylbenzenesulfonic acid

5-acetamido-2-ethyl-4-methylbenzenesulfonic acid (PubChem CID 163508311) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 5-acetamido-2-ethyl-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-acetamido-2-ethyl-4-methylbenzenesulfonic acid
PubChem CID163508311
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name5-acetamido-2-ethyl-4-methylbenzenesulfonic acid
SMILESCCc1cc(C)c(NC(C)=O)cc1S(=O)(=O)O
InChIInChI=1S/C11H15NO4S/c1-4-9-5-7(2)10(12-8(3)13)6-11(9)17(14,15)16/h5-6H,4H2,1-3H3,(H,12,13)(H,14,15,16)
InChIKeyDAMOBQYSJWYAFY-UHFFFAOYSA-N
XLogP1.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-acetamido-2,4-dimethylbenzenesulfonic acid;methane;phosphoryl trichloride
CID 161291198
2-amino-4-(ethoxycarbonylamino)-5-methylbenzenesulfonic acid
CID 21407680
N-(5-fluoro-2-methyl-4-sulfamoylphenyl)acetamide
CID 20553706
5-acetamido-2-amino-4-chlorobenzenesulfonic acid
CID 23374009
N-(2-ethyl-4-methylphenyl)acetamide
CID 89198969
2-acetamido-4-aminobenzenesulfonic acid
CID 19766995
4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate
CID 177277130
sodium;4-acetamidonaphthalene-1,2-disulfonic acid;hydride
CID 174665059
N-[2-methyl-4-sulfamoyl-5-(trifluoromethyl)phenyl]acetamide
CID 154143738
N-[5-(hexylamino)-2-methylphenyl]acetamide
CID 43735857
N-[4-[(2S)-butan-2-yl]-2-methylphenyl]acetamide
CID 142207659
N-[2-methyl-4-(pentan-3-ylamino)phenyl]acetamide
CID 43672883

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-ethyl-4-methylbenzenesulfonic acid?
The IUPAC name of 5-acetamido-2-ethyl-4-methylbenzenesulfonic acid (CID 163508311) is 5-acetamido-2-ethyl-4-methylbenzenesulfonic acid.
What is the SMILES notation for 5-acetamido-2-ethyl-4-methylbenzenesulfonic acid?
The canonical SMILES for 5-acetamido-2-ethyl-4-methylbenzenesulfonic acid is CCc1cc(C)c(NC(C)=O)cc1S(=O)(=O)O.
What is the InChIKey of 5-acetamido-2-ethyl-4-methylbenzenesulfonic acid?
The InChIKey is DAMOBQYSJWYAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-4-9-5-7(2)10(12-8(3)13)6-11(9)17(14,15)16/h5-6H,4H2,1-3H3,(H,12,13)(H,14,15,16).
What are the key properties of 5-acetamido-2-ethyl-4-methylbenzenesulfonic acid?
5-acetamido-2-ethyl-4-methylbenzenesulfonic acid has a molecular weight of 257.31 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-ethyl-4-methylbenzenesulfonic acid is sourced from PubChem (CID 163508311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).