methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate

C12H14INO5S — CID 103493340

IUPACmethyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate
SMILESCOC(=O)C(I)CNC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H14INO5S/c1-19-12(16)10(13)7-14-11(15)8-4-3-5-9(6-8)20(2,17)18/h3-6,10H,7H2,1-2H3,(H,14,15)
InChIKeyHFMLJCOXRWREKC-UHFFFAOYSA-N
MW411.22 g/mol
LogP0.80
Rot. Bonds5

About methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate

methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate (PubChem CID 103493340) has the molecular formula C12H14INO5S and a molecular weight of 411.22 g/mol. Its IUPAC name is methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate
PubChem CID103493340
Molecular FormulaC12H14INO5S
Molecular Weight411.22 g/mol
Exact Mass410.96
IUPAC Namemethyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate
SMILESCOC(=O)C(I)CNC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H14INO5S/c1-19-12(16)10(13)7-14-11(15)8-4-3-5-9(6-8)20(2,17)18/h3-6,10H,7H2,1-2H3,(H,14,15)
InChIKeyHFMLJCOXRWREKC-UHFFFAOYSA-N
XLogP0.80
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.22
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate
CID 103493403
N-(2-bromopropyl)-3-methylsulfonylbenzamide
CID 114308747
N-[2-(methylamino)propyl]-3-methylsulfonylbenzamide;hydrochloride
CID 120832243
N-(2-amino-2-cyclopropylethyl)-3-methylsulfonylbenzamide
CID 55243718
methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate
CID 113257877
3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 81063437
3-methylsulfonyl-N-(2-phenylpropyl)benzamide
CID 42894359
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-methylsulfonylbenzamide;hydrochloride
CID 119526864
N-[(2R)-2-ethylhexyl]-3-methylsulfonylbenzamide
CID 36616680
N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-methylsulfonylbenzamide
CID 96530833
methyl 2-iodo-3-(quinoxaline-6-carbonylamino)propanoate
CID 103493378
N-(6-iodohexyl)-3-methylsulfonylbenzamide
CID 107848585

Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate?
The IUPAC name of methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate (CID 103493340) is methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate?
The canonical SMILES for methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate is COC(=O)C(I)CNC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate?
The InChIKey is HFMLJCOXRWREKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO5S/c1-19-12(16)10(13)7-14-11(15)8-4-3-5-9(6-8)20(2,17)18/h3-6,10H,7H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate?
methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate has a molecular weight of 411.22 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate is sourced from PubChem (CID 103493340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).