2-[(4-ethylbenzoyl)amino]ethanesulfonic acid

C11H15NO4S — CID 90066946

IUPAC2-[(4-ethylbenzoyl)amino]ethanesulfonic acid
SMILESCCc1ccc(C(=O)NCCS(=O)(=O)O)cc1
InChIInChI=1S/C11H15NO4S/c1-2-9-3-5-10(6-4-9)11(13)12-7-8-17(14,15)16/h3-6H,2,7-8H2,1H3,(H,12,13)(H,14,15,16)
InChIKeyUMSYKEZYAZLSIX-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.87
Rot. Bonds5

About 2-[(4-ethylbenzoyl)amino]ethanesulfonic acid

2-[(4-ethylbenzoyl)amino]ethanesulfonic acid (PubChem CID 90066946) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[(4-ethylbenzoyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(4-ethylbenzoyl)amino]ethanesulfonic acid
PubChem CID90066946
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-[(4-ethylbenzoyl)amino]ethanesulfonic acid
SMILESCCc1ccc(C(=O)NCCS(=O)(=O)O)cc1
InChIInChI=1S/C11H15NO4S/c1-2-9-3-5-10(6-4-9)11(13)12-7-8-17(14,15)16/h3-6H,2,7-8H2,1H3,(H,12,13)(H,14,15,16)
InChIKeyUMSYKEZYAZLSIX-UHFFFAOYSA-N
XLogP0.87
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.87
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

ethane;4-ethyl-N-propylbenzamide
CID 142831348
N-(2-benzamidoethyl)-4-ethylbenzamide
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N-(4-chlorobutyl)-4-ethylbenzamide
CID 106845476
2-[(4-formylbenzoyl)amino]ethanesulfonic acid
CID 15250596
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-ethylbenzamide
CID 134039912
4-ethyl-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119499870
5-[(4-ethylbenzoyl)amino]pentanoic acid
CID 62034291
N-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide
CID 62668181
4-ethyl-N-(2-phenylethyl)benzamide
CID 11841446
4-(2-ethylsulfonylethylcarbamoyl)benzoic acid
CID 103790305
4-(chloromethyl)-N-(2-methylsulfonylethyl)benzamide
CID 54931961
4-ethyl-N-ethylsulfonylbenzamide
CID 70247799

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylbenzoyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[(4-ethylbenzoyl)amino]ethanesulfonic acid (CID 90066946) is 2-[(4-ethylbenzoyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[(4-ethylbenzoyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[(4-ethylbenzoyl)amino]ethanesulfonic acid is CCc1ccc(C(=O)NCCS(=O)(=O)O)cc1.
What is the InChIKey of 2-[(4-ethylbenzoyl)amino]ethanesulfonic acid?
The InChIKey is UMSYKEZYAZLSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-2-9-3-5-10(6-4-9)11(13)12-7-8-17(14,15)16/h3-6H,2,7-8H2,1H3,(H,12,13)(H,14,15,16).
What are the key properties of 2-[(4-ethylbenzoyl)amino]ethanesulfonic acid?
2-[(4-ethylbenzoyl)amino]ethanesulfonic acid has a molecular weight of 257.31 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylbenzoyl)amino]ethanesulfonic acid is sourced from PubChem (CID 90066946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).