[ethyl(2-oxopropanoyl)amino] 2,4,6-trimethylbenzenesulfonate

C14H19NO5S — CID 174894280

IUPAC[ethyl(2-oxopropanoyl)amino] 2,4,6-trimethylbenzenesulfonate
SMILESCCN(OS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)C(C)=O
InChIInChI=1S/C14H19NO5S/c1-6-15(14(17)12(5)16)20-21(18,19)13-10(3)7-9(2)8-11(13)4/h7-8H,6H2,1-5H3
InChIKeyTXEJVTCLAZRBHP-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.67
Rot. Bonds5

About [ethyl(2-oxopropanoyl)amino] 2,4,6-trimethylbenzenesulfonate

[ethyl(2-oxopropanoyl)amino] 2,4,6-trimethylbenzenesulfonate (PubChem CID 174894280) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is [ethyl(2-oxopropanoyl)amino] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[ethyl(2-oxopropanoyl)amino] 2,4,6-trimethylbenzenesulfonate
PubChem CID174894280
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name[ethyl(2-oxopropanoyl)amino] 2,4,6-trimethylbenzenesulfonate
SMILESCCN(OS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)C(C)=O
InChIInChI=1S/C14H19NO5S/c1-6-15(14(17)12(5)16)20-21(18,19)13-10(3)7-9(2)8-11(13)4/h7-8H,6H2,1-5H3
InChIKeyTXEJVTCLAZRBHP-UHFFFAOYSA-N
XLogP1.67
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [ethyl(2-oxopropanoyl)amino] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [ethyl(2-oxopropanoyl)amino] 2,4,6-trimethylbenzenesulfonate (CID 174894280) is [ethyl(2-oxopropanoyl)amino] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [ethyl(2-oxopropanoyl)amino] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [ethyl(2-oxopropanoyl)amino] 2,4,6-trimethylbenzenesulfonate is CCN(OS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)C(C)=O.
What is the InChIKey of [ethyl(2-oxopropanoyl)amino] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is TXEJVTCLAZRBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-6-15(14(17)12(5)16)20-21(18,19)13-10(3)7-9(2)8-11(13)4/h7-8H,6H2,1-5H3.
What are the key properties of [ethyl(2-oxopropanoyl)amino] 2,4,6-trimethylbenzenesulfonate?
[ethyl(2-oxopropanoyl)amino] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 313.38 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl(2-oxopropanoyl)amino] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 174894280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).