methyl 3-iodo-5-(3-methylsulfonylpropylamino)benzoate

C12H16INO4S — CID 71423129

IUPACmethyl 3-iodo-5-(3-methylsulfonylpropylamino)benzoate
SMILESCOC(=O)c1cc(I)cc(NCCCS(C)(=O)=O)c1
InChIInChI=1S/C12H16INO4S/c1-18-12(15)9-6-10(13)8-11(7-9)14-4-3-5-19(2,16)17/h6-8,14H,3-5H2,1-2H3
InChIKeyJJVXJJVSPACLNR-UHFFFAOYSA-N
MW397.23 g/mol
LogP1.92
Rot. Bonds6

About methyl 3-iodo-5-(3-methylsulfonylpropylamino)benzoate

methyl 3-iodo-5-(3-methylsulfonylpropylamino)benzoate (PubChem CID 71423129) has the molecular formula C12H16INO4S and a molecular weight of 397.23 g/mol. Its IUPAC name is methyl 3-iodo-5-(3-methylsulfonylpropylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-iodo-5-(3-methylsulfonylpropylamino)benzoate
PubChem CID71423129
Molecular FormulaC12H16INO4S
Molecular Weight397.23 g/mol
Exact Mass396.98
IUPAC Namemethyl 3-iodo-5-(3-methylsulfonylpropylamino)benzoate
SMILESCOC(=O)c1cc(I)cc(NCCCS(C)(=O)=O)c1
InChIInChI=1S/C12H16INO4S/c1-18-12(15)9-6-10(13)8-11(7-9)14-4-3-5-19(2,16)17/h6-8,14H,3-5H2,1-2H3
InChIKeyJJVXJJVSPACLNR-UHFFFAOYSA-N
XLogP1.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate
CID 117097341
dimethyl 5-(propylamino)benzene-1,3-dicarboxylate
CID 63091629
dimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate
CID 117097398
dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate
CID 58723142
4-iodo-N-(3-methylsulfonylpropyl)benzamide
CID 47261727
3-bromo-N-(3-methylsulfonylpropyl)aniline
CID 63190564
dimethyl 5-(dimethylsulfamoylmethylamino)benzene-1,3-dicarboxylate
CID 170993543
methyl 3-(methylsulfonylmethylamino)benzoate
CID 68947045
(3-fluoro-5-iodophenyl)methanol;methyl 3-fluoro-5-iodobenzoate
CID 118049798
3,4-diethoxy-N-(3-methylsulfonylpropyl)aniline
CID 63191159
methyl 3-[(2-methylsulfonylacetyl)amino]benzoate
CID 61344209
dimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate
CID 83084846

Frequently Asked Questions

What is the IUPAC name of methyl 3-iodo-5-(3-methylsulfonylpropylamino)benzoate?
The IUPAC name of methyl 3-iodo-5-(3-methylsulfonylpropylamino)benzoate (CID 71423129) is methyl 3-iodo-5-(3-methylsulfonylpropylamino)benzoate.
What is the SMILES notation for methyl 3-iodo-5-(3-methylsulfonylpropylamino)benzoate?
The canonical SMILES for methyl 3-iodo-5-(3-methylsulfonylpropylamino)benzoate is COC(=O)c1cc(I)cc(NCCCS(C)(=O)=O)c1.
What is the InChIKey of methyl 3-iodo-5-(3-methylsulfonylpropylamino)benzoate?
The InChIKey is JJVXJJVSPACLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO4S/c1-18-12(15)9-6-10(13)8-11(7-9)14-4-3-5-19(2,16)17/h6-8,14H,3-5H2,1-2H3.
What are the key properties of methyl 3-iodo-5-(3-methylsulfonylpropylamino)benzoate?
methyl 3-iodo-5-(3-methylsulfonylpropylamino)benzoate has a molecular weight of 397.23 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodo-5-(3-methylsulfonylpropylamino)benzoate is sourced from PubChem (CID 71423129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).