methyl 4-(chloromethylsulfonylamino)butanoate

C6H12ClNO4S — CID 63664972

IUPACmethyl 4-(chloromethylsulfonylamino)butanoate
SMILESCOC(=O)CCCNS(=O)(=O)CCl
InChIInChI=1S/C6H12ClNO4S/c1-12-6(9)3-2-4-8-13(10,11)5-7/h8H,2-5H2,1H3
InChIKeyJWAVVOCHLSOCBJ-UHFFFAOYSA-N
MW229.68 g/mol
LogP0.06
Rot. Bonds6

About methyl 4-(chloromethylsulfonylamino)butanoate

methyl 4-(chloromethylsulfonylamino)butanoate (PubChem CID 63664972) has the molecular formula C6H12ClNO4S and a molecular weight of 229.68 g/mol. Its IUPAC name is methyl 4-(chloromethylsulfonylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(chloromethylsulfonylamino)butanoate
PubChem CID63664972
Molecular FormulaC6H12ClNO4S
Molecular Weight229.68 g/mol
Exact Mass229.02
IUPAC Namemethyl 4-(chloromethylsulfonylamino)butanoate
SMILESCOC(=O)CCCNS(=O)(=O)CCl
InChIInChI=1S/C6H12ClNO4S/c1-12-6(9)3-2-4-8-13(10,11)5-7/h8H,2-5H2,1H3
InChIKeyJWAVVOCHLSOCBJ-UHFFFAOYSA-N
XLogP0.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.68
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(chloromethylsulfonylamino)butanoic acid
CID 63664973
methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate
CID 54951863
ethyl 3-(chloromethylsulfonylamino)propanoate
CID 63664767
methyl 4-(3-iodopropylsulfamoyl)butanoate
CID 106442100
methyl 4-(trifluoromethylsulfonylamino)butanoate chloride
CID 157091886
3-(chloromethylsulfonylamino)propanoic acid
CID 63664761
methyl 4-chloro(111C)butanoate
CID 11579134
methyl 3-(2-methylpropylsulfonylamino)propanoate
CID 62733313
methyl 4-[3-(propan-2-ylamino)propylsulfamoyl]butanoate
CID 54952218
1-chloro-N-(4-hydroxybutyl)methanesulfonamide
CID 106844119
methyl 6-[(3-ethoxy-3-oxopropyl)sulfonylamino]hexanoate
CID 61459374
methyl 3-(cyclopropylmethylsulfonylamino)propanoate
CID 64989493

Frequently Asked Questions

What is the IUPAC name of methyl 4-(chloromethylsulfonylamino)butanoate?
The IUPAC name of methyl 4-(chloromethylsulfonylamino)butanoate (CID 63664972) is methyl 4-(chloromethylsulfonylamino)butanoate.
What is the SMILES notation for methyl 4-(chloromethylsulfonylamino)butanoate?
The canonical SMILES for methyl 4-(chloromethylsulfonylamino)butanoate is COC(=O)CCCNS(=O)(=O)CCl.
What is the InChIKey of methyl 4-(chloromethylsulfonylamino)butanoate?
The InChIKey is JWAVVOCHLSOCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO4S/c1-12-6(9)3-2-4-8-13(10,11)5-7/h8H,2-5H2,1H3.
What are the key properties of methyl 4-(chloromethylsulfonylamino)butanoate?
methyl 4-(chloromethylsulfonylamino)butanoate has a molecular weight of 229.68 g/mol, XLogP of 0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(chloromethylsulfonylamino)butanoate is sourced from PubChem (CID 63664972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).