methyl 4-(3-iodopropylsulfamoyl)butanoate

C8H16INO4S — CID 106442100

IUPACmethyl 4-(3-iodopropylsulfamoyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCCCI
InChIInChI=1S/C8H16INO4S/c1-14-8(11)4-2-7-15(12,13)10-6-3-5-9/h10H,2-7H2,1H3
InChIKeyDTWDAZSCUCBRFB-UHFFFAOYSA-N
MW349.19 g/mol
LogP0.68
Rot. Bonds8

About methyl 4-(3-iodopropylsulfamoyl)butanoate

methyl 4-(3-iodopropylsulfamoyl)butanoate (PubChem CID 106442100) has the molecular formula C8H16INO4S and a molecular weight of 349.19 g/mol. Its IUPAC name is methyl 4-(3-iodopropylsulfamoyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-iodopropylsulfamoyl)butanoate
PubChem CID106442100
Molecular FormulaC8H16INO4S
Molecular Weight349.19 g/mol
Exact Mass348.98
IUPAC Namemethyl 4-(3-iodopropylsulfamoyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCCCI
InChIInChI=1S/C8H16INO4S/c1-14-8(11)4-2-7-15(12,13)10-6-3-5-9/h10H,2-7H2,1H3
InChIKeyDTWDAZSCUCBRFB-UHFFFAOYSA-N
XLogP0.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 50.68
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate
CID 54951863
methyl 4-[3-(propan-2-ylamino)propylsulfamoyl]butanoate
CID 54952218
methyl 4-[2-(2-methoxyethylamino)ethylsulfamoyl]butanoate
CID 83039400
methyl 4-(2-butoxyethylsulfamoyl)butanoate
CID 54951970
methyl 4-(chloromethylsulfonylamino)butanoate
CID 63664972
methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]butanoate
CID 115303566
methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate
CID 61460318
methyl 4-(prop-2-enylsulfamoyl)butanoate
CID 61460361
methyl 6-(2-trimethylsilylethylsulfamoyl)hexanoate
CID 99802832
methyl 4-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]butanoate
CID 54952641
methyl 6-[(3-ethoxy-3-oxopropyl)sulfonylamino]hexanoate
CID 61459374
methyl 10-iododecanoate
CID 11758755

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-iodopropylsulfamoyl)butanoate?
The IUPAC name of methyl 4-(3-iodopropylsulfamoyl)butanoate (CID 106442100) is methyl 4-(3-iodopropylsulfamoyl)butanoate.
What is the SMILES notation for methyl 4-(3-iodopropylsulfamoyl)butanoate?
The canonical SMILES for methyl 4-(3-iodopropylsulfamoyl)butanoate is COC(=O)CCCS(=O)(=O)NCCCI.
What is the InChIKey of methyl 4-(3-iodopropylsulfamoyl)butanoate?
The InChIKey is DTWDAZSCUCBRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16INO4S/c1-14-8(11)4-2-7-15(12,13)10-6-3-5-9/h10H,2-7H2,1H3.
What are the key properties of methyl 4-(3-iodopropylsulfamoyl)butanoate?
methyl 4-(3-iodopropylsulfamoyl)butanoate has a molecular weight of 349.19 g/mol, XLogP of 0.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-iodopropylsulfamoyl)butanoate is sourced from PubChem (CID 106442100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).