4-(butylsulfonylamino)butanoic acid

C8H17NO4S — CID 16768947

IUPAC4-(butylsulfonylamino)butanoic acid
SMILESCCCCS(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C8H17NO4S/c1-2-3-7-14(12,13)9-6-4-5-8(10)11/h9H,2-7H2,1H3,(H,10,11)
InChIKeyBITMSCRATKFWOJ-UHFFFAOYSA-N
MW223.29 g/mol
LogP0.57
Rot. Bonds8

About 4-(butylsulfonylamino)butanoic acid

4-(butylsulfonylamino)butanoic acid (PubChem CID 16768947) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 4-(butylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-(butylsulfonylamino)butanoic acid
PubChem CID16768947
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name4-(butylsulfonylamino)butanoic acid
SMILESCCCCS(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C8H17NO4S/c1-2-3-7-14(12,13)9-6-4-5-8(10)11/h9H,2-7H2,1H3,(H,10,11)
InChIKeyBITMSCRATKFWOJ-UHFFFAOYSA-N
XLogP0.57
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 50.57
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

4-[(Methylsulfonyl)amino]butanoic acid
CID 7446982
4-(2,2,2-Trifluoroethylsulfonylamino)butanoic acid
CID 120605755
4-(Ethenylsulfonylamino)butanoic acid
CID 155931132
2-Methyl-4-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
CID 83067808
3-Methyl-4-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
CID 83067884
4-(4,4,4-Trifluorobutylsulfonylamino)butanoic acid
CID 83068838
4-(4,4,4-Trifluorobutylsulfamoyl)butanoic acid
CID 115515821
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-[(4-Ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonylamino]butanoic acid
CID 122067615
4-Amino-2-(butylsulfonylamino)butanoic acid
CID 18322901

Frequently Asked Questions

What is the IUPAC name of 4-(butylsulfonylamino)butanoic acid?
The IUPAC name of 4-(butylsulfonylamino)butanoic acid (CID 16768947) is 4-(butylsulfonylamino)butanoic acid.
What is the SMILES notation for 4-(butylsulfonylamino)butanoic acid?
The canonical SMILES for 4-(butylsulfonylamino)butanoic acid is CCCCS(=O)(=O)NCCCC(=O)O.
What is the InChIKey of 4-(butylsulfonylamino)butanoic acid?
The InChIKey is BITMSCRATKFWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-2-3-7-14(12,13)9-6-4-5-8(10)11/h9H,2-7H2,1H3,(H,10,11).
What are the key properties of 4-(butylsulfonylamino)butanoic acid?
4-(butylsulfonylamino)butanoic acid has a molecular weight of 223.29 g/mol, XLogP of 0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylsulfonylamino)butanoic acid is sourced from PubChem (CID 16768947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).