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

C9H15NO5S — CID 121297143

IUPAC2-[(4-oxocyclohexanecarbonyl)amino]ethanesulfonic acid
SMILESO=C1CCC(C(=O)NCCS(=O)(=O)O)CC1
InChIInChI=1S/C9H15NO5S/c11-8-3-1-7(2-4-8)9(12)10-5-6-16(13,14)15/h7H,1-6H2,(H,10,12)(H,13,14,15)
InChIKeyNOLMSMOWJXYPDS-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.25
Rot. Bonds4

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

2-[(4-oxocyclohexanecarbonyl)amino]ethanesulfonic acid (PubChem CID 121297143) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[(4-oxocyclohexanecarbonyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(4-oxocyclohexanecarbonyl)amino]ethanesulfonic acid
PubChem CID121297143
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name2-[(4-oxocyclohexanecarbonyl)amino]ethanesulfonic acid
SMILESO=C1CCC(C(=O)NCCS(=O)(=O)O)CC1
InChIInChI=1S/C9H15NO5S/c11-8-3-1-7(2-4-8)9(12)10-5-6-16(13,14)15/h7H,1-6H2,(H,10,12)(H,13,14,15)
InChIKeyNOLMSMOWJXYPDS-UHFFFAOYSA-N
XLogP-0.25
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluoroethyl)-4-oxocyclohexane-1-carboxamide
CID 131041497
N-(2-methylsulfonylethyl)cyclopropanecarboxamide
CID 61066556
N-(cyanomethyl)-4-oxocyclohexane-1-carboxamide
CID 130606500
N-[2-(2-bromophenyl)ethyl]-4-oxocyclohexane-1-carboxamide
CID 115150493
2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethanesulfonic acid
CID 15929426
4-(2-methylsulfonylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784503
2-(oxane-4-carbonylamino)ethanesulfonyl fluoride
CID 154772944
2-(carboxyamino)ethanesulfonic acid
CID 22476560
2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid
CID 3003899
N-[2-(azepan-1-ylsulfonyl)ethyl]cyclohexanecarboxamide
CID 110345998
N-(2-hydroxyethyl)cyclobutanecarboxamide
CID 43389004
2-[(2-bromoacetyl)amino]ethanesulfonic acid
CID 19908000

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxocyclohexanecarbonyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[(4-oxocyclohexanecarbonyl)amino]ethanesulfonic acid (CID 121297143) is 2-[(4-oxocyclohexanecarbonyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[(4-oxocyclohexanecarbonyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[(4-oxocyclohexanecarbonyl)amino]ethanesulfonic acid is O=C1CCC(C(=O)NCCS(=O)(=O)O)CC1.
What is the InChIKey of 2-[(4-oxocyclohexanecarbonyl)amino]ethanesulfonic acid?
The InChIKey is NOLMSMOWJXYPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c11-8-3-1-7(2-4-8)9(12)10-5-6-16(13,14)15/h7H,1-6H2,(H,10,12)(H,13,14,15).
What are the key properties of 2-[(4-oxocyclohexanecarbonyl)amino]ethanesulfonic acid?
2-[(4-oxocyclohexanecarbonyl)amino]ethanesulfonic acid has a molecular weight of 249.29 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxocyclohexanecarbonyl)amino]ethanesulfonic acid is sourced from PubChem (CID 121297143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).