4-(ethylsulfonylamino)butanoic acid

C6H13NO4S — CID 16770256

IUPAC4-(ethylsulfonylamino)butanoic acid
SMILESCCS(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C6H13NO4S/c1-2-12(10,11)7-5-3-4-6(8)9/h7H,2-5H2,1H3,(H,8,9)
InChIKeyVXYFGOQKBVAOAA-UHFFFAOYSA-N
MW195.24 g/mol
LogP-0.21
Rot. Bonds6

About 4-(ethylsulfonylamino)butanoic acid

4-(ethylsulfonylamino)butanoic acid (PubChem CID 16770256) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is 4-(ethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-(ethylsulfonylamino)butanoic acid
PubChem CID16770256
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Name4-(ethylsulfonylamino)butanoic acid
SMILESCCS(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C6H13NO4S/c1-2-12(10,11)7-5-3-4-6(8)9/h7H,2-5H2,1H3,(H,8,9)
InChIKeyVXYFGOQKBVAOAA-UHFFFAOYSA-N
XLogP-0.21
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sodium 4-methanesulfonamidobutanoate
CID 23522414
4-[(Methylsulfonyl)amino]butanoic acid
CID 7446982
4-(2,2,2-Trifluoroethylsulfonylamino)butanoic acid
CID 120605755
3-Ethanesulfonamidopropanoic acid
CID 16228229
4-(Ethenylsulfonylamino)butanoic acid
CID 155931132
4-(4,4,4-Trifluorobutylsulfonylamino)butanoic acid
CID 83068838
4-(3-Fluoropropylsulfonylamino)butanoic acid
CID 120081507
4-(1,1,1-Trifluoropropan-2-ylsulfonylamino)butanoic acid
CID 120393912
4-(4-Fluorobutylsulfonylamino)butanoic acid
CID 121617567
4-(Methanesulfonamido)butanoate
CID 7446981
4-Amino-5-sulfopentanoic acid
CID 15294689
3-(Butane-1-sulfonamido)propanoic acid
CID 16228485

Frequently Asked Questions

What is the IUPAC name of 4-(ethylsulfonylamino)butanoic acid?
The IUPAC name of 4-(ethylsulfonylamino)butanoic acid (CID 16770256) is 4-(ethylsulfonylamino)butanoic acid.
What is the SMILES notation for 4-(ethylsulfonylamino)butanoic acid?
The canonical SMILES for 4-(ethylsulfonylamino)butanoic acid is CCS(=O)(=O)NCCCC(=O)O.
What is the InChIKey of 4-(ethylsulfonylamino)butanoic acid?
The InChIKey is VXYFGOQKBVAOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S/c1-2-12(10,11)7-5-3-4-6(8)9/h7H,2-5H2,1H3,(H,8,9).
What are the key properties of 4-(ethylsulfonylamino)butanoic acid?
4-(ethylsulfonylamino)butanoic acid has a molecular weight of 195.24 g/mol, XLogP of -0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfonylamino)butanoic acid is sourced from PubChem (CID 16770256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).