methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate

C8H11ClIN3O4S — CID 114172625

IUPACmethyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate
SMILESCOC(=O)C(I)CNS(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C8H11ClIN3O4S/c1-13-7(5(9)3-11-13)18(15,16)12-4-6(10)8(14)17-2/h3,6,12H,4H2,1-2H3
InChIKeyBWSMXWWWEBDCMP-UHFFFAOYSA-N
MW407.62 g/mol
LogP0.33
Rot. Bonds5

About methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate

methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate (PubChem CID 114172625) has the molecular formula C8H11ClIN3O4S and a molecular weight of 407.62 g/mol. Its IUPAC name is methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate
PubChem CID114172625
Molecular FormulaC8H11ClIN3O4S
Molecular Weight407.62 g/mol
Exact Mass406.92
IUPAC Namemethyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate
SMILESCOC(=O)C(I)CNS(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C8H11ClIN3O4S/c1-13-7(5(9)3-11-13)18(15,16)12-4-6(10)8(14)17-2/h3,6,12H,4H2,1-2H3
InChIKeyBWSMXWWWEBDCMP-UHFFFAOYSA-N
XLogP0.33
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.62
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[(1-methylpyrazol-4-yl)sulfonylamino]propanoate
CID 55029010
Methyl 2-chloro-3-[(2-methylpyrazol-3-yl)sulfonylamino]propanoate
CID 103493516
Methyl 2-iodo-3-[(1-methylpyrazol-4-yl)sulfonylamino]propanoate
CID 103493592
Methyl 2-iodo-3-[(2-methylpyrazol-3-yl)sulfonylamino]propanoate
CID 103493614
Methyl 3-[(2-methylpyrazol-3-yl)sulfonylamino]propanoate
CID 104710358
2-[(4-Chloro-1-methylpyrazol-5-yl)sulfonylamino]acetic acid
CID 106139011
3-[(4-Chloro-1-methylpyrazol-5-yl)sulfonylamino]propanoic acid
CID 106139012
4-[(4-Chloro-1-methylpyrazol-5-yl)sulfonylamino]butanoic acid
CID 106139013
3-[(4-Chloro-1-methylpyrazol-5-yl)sulfonylamino]butanoic acid
CID 106139021
2-[(4-Chloro-1-methylpyrazol-5-yl)sulfonylamino]butanoic acid
CID 106139023
3-[(4-Chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-methylpropanoic acid
CID 106139039
(2S)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]propanoic acid
CID 106139067

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate?
The IUPAC name of methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate (CID 114172625) is methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate.
What is the SMILES notation for methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate?
The canonical SMILES for methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate is COC(=O)C(I)CNS(=O)(=O)c1c(Cl)cnn1C.
What is the InChIKey of methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate?
The InChIKey is BWSMXWWWEBDCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClIN3O4S/c1-13-7(5(9)3-11-13)18(15,16)12-4-6(10)8(14)17-2/h3,6,12H,4H2,1-2H3.
What are the key properties of methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate?
methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate has a molecular weight of 407.62 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate is sourced from PubChem (CID 114172625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).