4-(methanesulfonamido)butanoic acid

C5H11NO4S — CID 7446982

IUPAC4-(methanesulfonamido)butanoic acid
SMILESCS(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C5H11NO4S/c1-11(9,10)6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)
InChIKeyQXNVFRLQNKSJBT-UHFFFAOYSA-N
MW181.21 g/mol
LogP-0.60
Rot. Bonds5

About 4-(methanesulfonamido)butanoic acid

4-(methanesulfonamido)butanoic acid (PubChem CID 7446982) has the molecular formula C5H11NO4S and a molecular weight of 181.21 g/mol. Its IUPAC name is 4-(methanesulfonamido)butanoic acid.

Molecular Properties

Compound Name4-(methanesulfonamido)butanoic acid
PubChem CID7446982
Molecular FormulaC5H11NO4S
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Name4-(methanesulfonamido)butanoic acid
SMILESCS(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C5H11NO4S/c1-11(9,10)6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)
InChIKeyQXNVFRLQNKSJBT-UHFFFAOYSA-N
XLogP-0.60
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 5-0.60
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

N-(methylsulfonyl)-beta-alanine
CID 6502032
Sodium 4-methanesulfonamidobutanoate
CID 23522414
4-(Sulfoamino)butanoic acid
CID 71349511
4-(Trifluoromethylsulfonylamino)butanoic acid
CID 21886430
2,2,2-Trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid
CID 87783255
4-(Ethenylsulfonylamino)butanoic acid
CID 155931132
4-(Difluoromethylsulfonylamino)butanoic acid
CID 28606633
4-(Difluoromethylsulfonylamino)-2-methylbutanoic acid
CID 80540349
4-(Difluoromethylsulfonylamino)-3-methylbutanoic acid
CID 81066547
4-(3-Fluoropropylsulfonylamino)butanoic acid
CID 120081507
4-(1,1,1-Trifluoropropan-2-ylsulfonylamino)butanoic acid
CID 120393912
4-(Methanesulfonamido)butanoate
CID 7446981

Frequently Asked Questions

What is the IUPAC name of 4-(methanesulfonamido)butanoic acid?
The IUPAC name of 4-(methanesulfonamido)butanoic acid (CID 7446982) is 4-(methanesulfonamido)butanoic acid.
What is the SMILES notation for 4-(methanesulfonamido)butanoic acid?
The canonical SMILES for 4-(methanesulfonamido)butanoic acid is CS(=O)(=O)NCCCC(=O)O.
What is the InChIKey of 4-(methanesulfonamido)butanoic acid?
The InChIKey is QXNVFRLQNKSJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4S/c1-11(9,10)6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8).
What are the key properties of 4-(methanesulfonamido)butanoic acid?
4-(methanesulfonamido)butanoic acid has a molecular weight of 181.21 g/mol, XLogP of -0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methanesulfonamido)butanoic acid is sourced from PubChem (CID 7446982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).