methyl 3-[(3-chlorophenyl)sulfonylamino]-2-iodopropanoate

C10H11ClINO4S — CID 103493655

IUPACmethyl 3-[(3-chlorophenyl)sulfonylamino]-2-iodopropanoate
SMILESCOC(=O)C(I)CNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C10H11ClINO4S/c1-17-10(14)9(12)6-13-18(15,16)8-4-2-3-7(11)5-8/h2-5,9,13H,6H2,1H3
InChIKeyQNKKFBNIOJYVPM-UHFFFAOYSA-N
MW403.63 g/mol
LogP1.59
Rot. Bonds5

About methyl 3-[(3-chlorophenyl)sulfonylamino]-2-iodopropanoate

methyl 3-[(3-chlorophenyl)sulfonylamino]-2-iodopropanoate (PubChem CID 103493655) has the molecular formula C10H11ClINO4S and a molecular weight of 403.63 g/mol. Its IUPAC name is methyl 3-[(3-chlorophenyl)sulfonylamino]-2-iodopropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-chlorophenyl)sulfonylamino]-2-iodopropanoate
PubChem CID103493655
Molecular FormulaC10H11ClINO4S
Molecular Weight403.63 g/mol
Exact Mass402.91
IUPAC Namemethyl 3-[(3-chlorophenyl)sulfonylamino]-2-iodopropanoate
SMILESCOC(=O)C(I)CNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C10H11ClINO4S/c1-17-10(14)9(12)6-13-18(15,16)8-4-2-3-7(11)5-8/h2-5,9,13H,6H2,1H3
InChIKeyQNKKFBNIOJYVPM-UHFFFAOYSA-N
XLogP1.59
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.63
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromo-3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 103493751
N-(2-bromopropyl)-3-chlorobenzenesulfonamide
CID 114295767
3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 103835429
3-[(3-chlorophenyl)sulfonylamino]-N-propan-2-ylpropanamide
CID 27648389
(2S)-2-amino-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]propanamide
CID 119279126
3-chloro-N-[2-methoxy-2-(2-methylphenyl)ethyl]benzenesulfonamide
CID 90598861
3-chloro-N-[2-(2-hydroxyethyl)pentyl]benzenesulfonamide
CID 103836329
N-(4-chloro-2-methylphenyl)-2-[(3-chlorophenyl)sulfonylamino]acetamide
CID 112998154
ethyl 4-[[2-[(3-chlorophenyl)sulfonylamino]acetyl]amino]benzoate
CID 113000819
3-chloro-N-[2-(dimethylamino)-2-phenylethyl]benzenesulfonamide
CID 44903192
methyl 2-chloro-3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 103493543
3-chloro-N-(2-methoxy-2-thiophen-3-ylethyl)benzenesulfonamide
CID 90584031

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chlorophenyl)sulfonylamino]-2-iodopropanoate?
The IUPAC name of methyl 3-[(3-chlorophenyl)sulfonylamino]-2-iodopropanoate (CID 103493655) is methyl 3-[(3-chlorophenyl)sulfonylamino]-2-iodopropanoate.
What is the SMILES notation for methyl 3-[(3-chlorophenyl)sulfonylamino]-2-iodopropanoate?
The canonical SMILES for methyl 3-[(3-chlorophenyl)sulfonylamino]-2-iodopropanoate is COC(=O)C(I)CNS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of methyl 3-[(3-chlorophenyl)sulfonylamino]-2-iodopropanoate?
The InChIKey is QNKKFBNIOJYVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClINO4S/c1-17-10(14)9(12)6-13-18(15,16)8-4-2-3-7(11)5-8/h2-5,9,13H,6H2,1H3.
What are the key properties of methyl 3-[(3-chlorophenyl)sulfonylamino]-2-iodopropanoate?
methyl 3-[(3-chlorophenyl)sulfonylamino]-2-iodopropanoate has a molecular weight of 403.63 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chlorophenyl)sulfonylamino]-2-iodopropanoate is sourced from PubChem (CID 103493655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).