methyl (Z)-4-iodo-3-[methanesulfonamido(phenyl)methyl]but-3-enoate

C13H16INO4S — CID 102251807

IUPACmethyl (Z)-4-iodo-3-[methanesulfonamido(phenyl)methyl]but-3-enoate
SMILESCOC(=O)C/C(=C/I)C(NS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C13H16INO4S/c1-19-12(16)8-11(9-14)13(15-20(2,17)18)10-6-4-3-5-7-10/h3-7,9,13,15H,8H2,1-2H3/b11-9-
InChIKeyHCNBMXLLPZPIKP-LUAWRHEFSA-N
MW409.25 g/mol
LogP2.16
Rot. Bonds6

About methyl (Z)-4-iodo-3-[methanesulfonamido(phenyl)methyl]but-3-enoate

methyl (Z)-4-iodo-3-[methanesulfonamido(phenyl)methyl]but-3-enoate (PubChem CID 102251807) has the molecular formula C13H16INO4S and a molecular weight of 409.25 g/mol. Its IUPAC name is methyl (Z)-4-iodo-3-[methanesulfonamido(phenyl)methyl]but-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-iodo-3-[methanesulfonamido(phenyl)methyl]but-3-enoate
PubChem CID102251807
Molecular FormulaC13H16INO4S
Molecular Weight409.25 g/mol
Exact Mass408.98
IUPAC Namemethyl (Z)-4-iodo-3-[methanesulfonamido(phenyl)methyl]but-3-enoate
SMILESCOC(=O)C/C(=C/I)C(NS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C13H16INO4S/c1-19-12(16)8-11(9-14)13(15-20(2,17)18)10-6-4-3-5-7-10/h3-7,9,13,15H,8H2,1-2H3/b11-9-
InChIKeyHCNBMXLLPZPIKP-LUAWRHEFSA-N
XLogP2.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N,N-diethyl-2-(methanesulfonamido)-2-phenylacetamide
CID 110287123
methyl 4-anilino-3-oxo-4-phenylbutanoate
CID 15062728
(2S)-2-[2-(methanesulfonamido)propanoylamino]-2-phenylacetic acid
CID 119372607
(2R)-2-(methanesulfonamido)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-2-phenylacetamide
CID 10689874
methanesulfonic acid;methyl 3-amino-3-phenylpropanoate
CID 86623650
methyl 2-(2-methylsulfonylpropanoylamino)-2-phenylacetate
CID 115624418
propan-2-yl 5-(methanesulfonamido)-3-oxo-5-phenylpentanoate
CID 162513761
(2R)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-(methanesulfonamido)-2-phenylacetamide
CID 10713679
methyl 2-(1-fluoroethylsulfonylamino)-2-phenylacetate
CID 167842895
(2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid
CID 103862434
methyl 2-phenyl-2-(prop-2-enylamino)acetate
CID 21300031
(2S)-2-(2-methoxypropylsulfonylamino)-2-phenylacetic acid
CID 122067686

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-iodo-3-[methanesulfonamido(phenyl)methyl]but-3-enoate?
The IUPAC name of methyl (Z)-4-iodo-3-[methanesulfonamido(phenyl)methyl]but-3-enoate (CID 102251807) is methyl (Z)-4-iodo-3-[methanesulfonamido(phenyl)methyl]but-3-enoate.
What is the SMILES notation for methyl (Z)-4-iodo-3-[methanesulfonamido(phenyl)methyl]but-3-enoate?
The canonical SMILES for methyl (Z)-4-iodo-3-[methanesulfonamido(phenyl)methyl]but-3-enoate is COC(=O)C/C(=C/I)C(NS(C)(=O)=O)c1ccccc1.
What is the InChIKey of methyl (Z)-4-iodo-3-[methanesulfonamido(phenyl)methyl]but-3-enoate?
The InChIKey is HCNBMXLLPZPIKP-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H16INO4S/c1-19-12(16)8-11(9-14)13(15-20(2,17)18)10-6-4-3-5-7-10/h3-7,9,13,15H,8H2,1-2H3/b11-9-.
What are the key properties of methyl (Z)-4-iodo-3-[methanesulfonamido(phenyl)methyl]but-3-enoate?
methyl (Z)-4-iodo-3-[methanesulfonamido(phenyl)methyl]but-3-enoate has a molecular weight of 409.25 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-iodo-3-[methanesulfonamido(phenyl)methyl]but-3-enoate is sourced from PubChem (CID 102251807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).