5-ethoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid

C13H17NO6S — CID 54486793

IUPAC5-ethoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid
SMILESCCOc1cc(S(=O)(=O)O)c(C)cc1NC(=O)CC(C)=O
InChIInChI=1S/C13H17NO6S/c1-4-20-11-7-12(21(17,18)19)8(2)5-10(11)14-13(16)6-9(3)15/h5,7H,4,6H2,1-3H3,(H,14,16)(H,17,18,19)
InChIKeyXSWLKZZFJFSWDL-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.56
Rot. Bonds6

About 5-ethoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid

5-ethoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid (PubChem CID 54486793) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 5-ethoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid.

Molecular Properties

Compound Name5-ethoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid
PubChem CID54486793
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name5-ethoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid
SMILESCCOc1cc(S(=O)(=O)O)c(C)cc1NC(=O)CC(C)=O
InChIInChI=1S/C13H17NO6S/c1-4-20-11-7-12(21(17,18)19)8(2)5-10(11)14-13(16)6-9(3)15/h5,7H,4,6H2,1-3H3,(H,14,16)(H,17,18,19)
InChIKeyXSWLKZZFJFSWDL-UHFFFAOYSA-N
XLogP1.56
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-ethoxy-2-methyl-4-[(3-methyl-4-oxopent-1-en-2-yl)amino]benzenesulfonic acid
CID 142838663
5-methoxy-4-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid
CID 18365872
N-[2-chloro-5-ethoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
CID 23513232
N-[3-ethoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
CID 23513215
ethane;5-methoxy-2-methyl-4-[(2-methyl-3-oxopentanoyl)amino]benzenesulfonic acid
CID 142838577
3-acetamido-4-ethoxybenzenesulfonic acid
CID 82483875
4-amino-2,5-diethoxybenzenesulfonic acid
CID 23355528
CID 173174462
CID 173174462
N-[4-(diethylsulfamoyl)-2-methoxy-5-methylphenyl]acetamide
CID 14895987
4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176845906
N-(4-ethoxy-3-methoxyphenyl)-3-oxobutanamide
CID 18072376
lithium 2-chloro-5-methyl-4-(3-oxobutanoylamino)benzenesulfonate
CID 101303942

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid?
The IUPAC name of 5-ethoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid (CID 54486793) is 5-ethoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid.
What is the SMILES notation for 5-ethoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid?
The canonical SMILES for 5-ethoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid is CCOc1cc(S(=O)(=O)O)c(C)cc1NC(=O)CC(C)=O.
What is the InChIKey of 5-ethoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid?
The InChIKey is XSWLKZZFJFSWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-4-20-11-7-12(21(17,18)19)8(2)5-10(11)14-13(16)6-9(3)15/h5,7H,4,6H2,1-3H3,(H,14,16)(H,17,18,19).
What are the key properties of 5-ethoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid?
5-ethoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid has a molecular weight of 315.35 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid is sourced from PubChem (CID 54486793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).