methyl (2R)-2-[[4-(4-iodophenyl)piperazin-1-yl]sulfonylamino]propanoate

C14H20IN3O4S — CID 59286005

IUPACmethyl (2R)-2-[[4-(4-iodophenyl)piperazin-1-yl]sulfonylamino]propanoate
SMILESCOC(=O)[C@@H](C)NS(=O)(=O)N1CCN(c2ccc(I)cc2)CC1
InChIInChI=1S/C14H20IN3O4S/c1-11(14(19)22-2)16-23(20,21)18-9-7-17(8-10-18)13-5-3-12(15)4-6-13/h3-6,11,16H,7-10H2,1-2H3/t11-/m1/s1
InChIKeyPIFDWQBTKKCWGC-LLVKDONJSA-N
MW453.30 g/mol
LogP0.81
Rot. Bonds5

About methyl (2R)-2-[[4-(4-iodophenyl)piperazin-1-yl]sulfonylamino]propanoate

methyl (2R)-2-[[4-(4-iodophenyl)piperazin-1-yl]sulfonylamino]propanoate (PubChem CID 59286005) has the molecular formula C14H20IN3O4S and a molecular weight of 453.30 g/mol. Its IUPAC name is methyl (2R)-2-[[4-(4-iodophenyl)piperazin-1-yl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-(4-iodophenyl)piperazin-1-yl]sulfonylamino]propanoate
PubChem CID59286005
Molecular FormulaC14H20IN3O4S
Molecular Weight453.30 g/mol
Exact Mass453.02
IUPAC Namemethyl (2R)-2-[[4-(4-iodophenyl)piperazin-1-yl]sulfonylamino]propanoate
SMILESCOC(=O)[C@@H](C)NS(=O)(=O)N1CCN(c2ccc(I)cc2)CC1
InChIInChI=1S/C14H20IN3O4S/c1-11(14(19)22-2)16-23(20,21)18-9-7-17(8-10-18)13-5-3-12(15)4-6-13/h3-6,11,16H,7-10H2,1-2H3/t11-/m1/s1
InChIKeyPIFDWQBTKKCWGC-LLVKDONJSA-N
XLogP0.81
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-(4-iodophenyl)piperazin-1-yl]sulfonylamino]propanoate?
The IUPAC name of methyl (2R)-2-[[4-(4-iodophenyl)piperazin-1-yl]sulfonylamino]propanoate (CID 59286005) is methyl (2R)-2-[[4-(4-iodophenyl)piperazin-1-yl]sulfonylamino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[4-(4-iodophenyl)piperazin-1-yl]sulfonylamino]propanoate?
The canonical SMILES for methyl (2R)-2-[[4-(4-iodophenyl)piperazin-1-yl]sulfonylamino]propanoate is COC(=O)[C@@H](C)NS(=O)(=O)N1CCN(c2ccc(I)cc2)CC1.
What is the InChIKey of methyl (2R)-2-[[4-(4-iodophenyl)piperazin-1-yl]sulfonylamino]propanoate?
The InChIKey is PIFDWQBTKKCWGC-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20IN3O4S/c1-11(14(19)22-2)16-23(20,21)18-9-7-17(8-10-18)13-5-3-12(15)4-6-13/h3-6,11,16H,7-10H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-(4-iodophenyl)piperazin-1-yl]sulfonylamino]propanoate?
methyl (2R)-2-[[4-(4-iodophenyl)piperazin-1-yl]sulfonylamino]propanoate has a molecular weight of 453.30 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-(4-iodophenyl)piperazin-1-yl]sulfonylamino]propanoate is sourced from PubChem (CID 59286005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).