4-(chloromethylsulfonylamino)butanoic acid

C5H10ClNO4S — CID 63664973

IUPAC4-(chloromethylsulfonylamino)butanoic acid
SMILESO=C(O)CCCNS(=O)(=O)CCl
InChIInChI=1S/C5H10ClNO4S/c6-4-12(10,11)7-3-1-2-5(8)9/h7H,1-4H2,(H,8,9)
InChIKeyXOWNOTDNXAQPFN-UHFFFAOYSA-N
MW215.66 g/mol
LogP-0.03
Rot. Bonds6

About 4-(chloromethylsulfonylamino)butanoic acid

4-(chloromethylsulfonylamino)butanoic acid (PubChem CID 63664973) has the molecular formula C5H10ClNO4S and a molecular weight of 215.66 g/mol. Its IUPAC name is 4-(chloromethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-(chloromethylsulfonylamino)butanoic acid
PubChem CID63664973
Molecular FormulaC5H10ClNO4S
Molecular Weight215.66 g/mol
Exact Mass215.00
IUPAC Name4-(chloromethylsulfonylamino)butanoic acid
SMILESO=C(O)CCCNS(=O)(=O)CCl
InChIInChI=1S/C5H10ClNO4S/c6-4-12(10,11)7-3-1-2-5(8)9/h7H,1-4H2,(H,8,9)
InChIKeyXOWNOTDNXAQPFN-UHFFFAOYSA-N
XLogP-0.03
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.66
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethylsulfonylamino)propanoic acid
CID 63664761
methyl 4-(chloromethylsulfonylamino)butanoate
CID 63664972
1-chloro-N-(4-hydroxybutyl)methanesulfonamide
CID 106844119
8-(ethylsulfonylamino)octanoic acid
CID 21103229
3-[(4-amino-4-oxobutyl)sulfamoyl]propanoic acid
CID 60864275
6-(methylsulfonylmethylsulfonylamino)hexanoic acid
CID 82839698
4-(2-propan-2-yloxyethylsulfonylamino)butanoic acid
CID 79593674
7-(butylsulfonylamino)heptanoic acid
CID 24704780
5-aminopentanoic acid;5-(ethylsulfonylamino)pentanoic acid
CID 161088986
4-[3-(methanesulfonamido)propylamino]butanoic acid
CID 106336425
4-(3-methoxypropylsulfamoyl)butanoic acid
CID 28513471
4-(3-methylsulfanylpropylsulfamoyl)butanoic acid
CID 63965509

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethylsulfonylamino)butanoic acid?
The IUPAC name of 4-(chloromethylsulfonylamino)butanoic acid (CID 63664973) is 4-(chloromethylsulfonylamino)butanoic acid.
What is the SMILES notation for 4-(chloromethylsulfonylamino)butanoic acid?
The canonical SMILES for 4-(chloromethylsulfonylamino)butanoic acid is O=C(O)CCCNS(=O)(=O)CCl.
What is the InChIKey of 4-(chloromethylsulfonylamino)butanoic acid?
The InChIKey is XOWNOTDNXAQPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10ClNO4S/c6-4-12(10,11)7-3-1-2-5(8)9/h7H,1-4H2,(H,8,9).
What are the key properties of 4-(chloromethylsulfonylamino)butanoic acid?
4-(chloromethylsulfonylamino)butanoic acid has a molecular weight of 215.66 g/mol, XLogP of -0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethylsulfonylamino)butanoic acid is sourced from PubChem (CID 63664973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).