methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate

C9H19NO6S2 — CID 54951863

IUPACmethyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C9H19NO6S2/c1-16-9(11)5-3-8-18(14,15)10-6-4-7-17(2,12)13/h10H,3-8H2,1-2H3
InChIKeyVZUNSKSYVQHZDH-UHFFFAOYSA-N
MW301.39 g/mol
LogP-0.71
Rot. Bonds9

About methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate

methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate (PubChem CID 54951863) has the molecular formula C9H19NO6S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate
PubChem CID54951863
Molecular FormulaC9H19NO6S2
Molecular Weight301.39 g/mol
Exact Mass301.07
IUPAC Namemethyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C9H19NO6S2/c1-16-9(11)5-3-8-18(14,15)10-6-4-7-17(2,12)13/h10H,3-8H2,1-2H3
InChIKeyVZUNSKSYVQHZDH-UHFFFAOYSA-N
XLogP-0.71
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(3-iodopropylsulfamoyl)butanoate
CID 106442100
methyl 4-[3-(propan-2-ylamino)propylsulfamoyl]butanoate
CID 54952218
methyl 4-[2-(2-methoxyethylamino)ethylsulfamoyl]butanoate
CID 83039400
methyl 4-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]butanoate
CID 54952641
methyl 3-(3-methylsulfonylpropylamino)propanoate
CID 61019742
methyl 4-(2-butoxyethylsulfamoyl)butanoate
CID 54951970
methyl 4-(chloromethylsulfonylamino)butanoate
CID 63664972
methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate
CID 61460318
methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]butanoate
CID 115303566
methyl 4-(prop-2-enylsulfamoyl)butanoate
CID 61460361
methyl 6-(2-trimethylsilylethylsulfamoyl)hexanoate
CID 99802832
methyl 4-[[2-(2-methylpropylamino)-2-oxoethyl]sulfamoyl]butanoate
CID 112691943

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate?
The IUPAC name of methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate (CID 54951863) is methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate.
What is the SMILES notation for methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate?
The canonical SMILES for methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate is COC(=O)CCCS(=O)(=O)NCCCS(C)(=O)=O.
What is the InChIKey of methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate?
The InChIKey is VZUNSKSYVQHZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO6S2/c1-16-9(11)5-3-8-18(14,15)10-6-4-7-17(2,12)13/h10H,3-8H2,1-2H3.
What are the key properties of methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate?
methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate has a molecular weight of 301.39 g/mol, XLogP of -0.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate is sourced from PubChem (CID 54951863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).