methyl 4-[[(2S)-6-(iodomethoxy)-1-methoxy-1-oxohexan-2-yl]-(3-methylbutyl)sulfamoyl]benzoate

C21H32INO7S — CID 70267729

IUPACmethyl 4-[[(2S)-6-(iodomethoxy)-1-methoxy-1-oxohexan-2-yl]-(3-methylbutyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(CCC(C)C)[C@@H](CCCCOCI)C(=O)OC)cc1
InChIInChI=1S/C21H32INO7S/c1-16(2)12-13-23(19(21(25)29-4)7-5-6-14-30-15-22)31(26,27)18-10-8-17(9-11-18)20(24)28-3/h8-11,16,19H,5-7,12-15H2,1-4H3/t19-/m0/s1
InChIKeyCTCFGIXEEVRQLP-IBGZPJMESA-N
MW569.46 g/mol
LogP3.63
Rot. Bonds14

About methyl 4-[[(2S)-6-(iodomethoxy)-1-methoxy-1-oxohexan-2-yl]-(3-methylbutyl)sulfamoyl]benzoate

methyl 4-[[(2S)-6-(iodomethoxy)-1-methoxy-1-oxohexan-2-yl]-(3-methylbutyl)sulfamoyl]benzoate (PubChem CID 70267729) has the molecular formula C21H32INO7S and a molecular weight of 569.46 g/mol. Its IUPAC name is methyl 4-[[(2S)-6-(iodomethoxy)-1-methoxy-1-oxohexan-2-yl]-(3-methylbutyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-6-(iodomethoxy)-1-methoxy-1-oxohexan-2-yl]-(3-methylbutyl)sulfamoyl]benzoate
PubChem CID70267729
Molecular FormulaC21H32INO7S
Molecular Weight569.46 g/mol
Exact Mass569.09
IUPAC Namemethyl 4-[[(2S)-6-(iodomethoxy)-1-methoxy-1-oxohexan-2-yl]-(3-methylbutyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(CCC(C)C)[C@@H](CCCCOCI)C(=O)OC)cc1
InChIInChI=1S/C21H32INO7S/c1-16(2)12-13-23(19(21(25)29-4)7-5-6-14-30-15-22)31(26,27)18-10-8-17(9-11-18)20(24)28-3/h8-11,16,19H,5-7,12-15H2,1-4H3/t19-/m0/s1
InChIKeyCTCFGIXEEVRQLP-IBGZPJMESA-N
XLogP3.63
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.46
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-6-(iodomethoxy)-1-methoxy-1-oxohexan-2-yl]-(3-methylbutyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-[[(2S)-6-(iodomethoxy)-1-methoxy-1-oxohexan-2-yl]-(3-methylbutyl)sulfamoyl]benzoate (CID 70267729) is methyl 4-[[(2S)-6-(iodomethoxy)-1-methoxy-1-oxohexan-2-yl]-(3-methylbutyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-6-(iodomethoxy)-1-methoxy-1-oxohexan-2-yl]-(3-methylbutyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[(2S)-6-(iodomethoxy)-1-methoxy-1-oxohexan-2-yl]-(3-methylbutyl)sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(CCC(C)C)[C@@H](CCCCOCI)C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(2S)-6-(iodomethoxy)-1-methoxy-1-oxohexan-2-yl]-(3-methylbutyl)sulfamoyl]benzoate?
The InChIKey is CTCFGIXEEVRQLP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H32INO7S/c1-16(2)12-13-23(19(21(25)29-4)7-5-6-14-30-15-22)31(26,27)18-10-8-17(9-11-18)20(24)28-3/h8-11,16,19H,5-7,12-15H2,1-4H3/t19-/m0/s1.
What are the key properties of methyl 4-[[(2S)-6-(iodomethoxy)-1-methoxy-1-oxohexan-2-yl]-(3-methylbutyl)sulfamoyl]benzoate?
methyl 4-[[(2S)-6-(iodomethoxy)-1-methoxy-1-oxohexan-2-yl]-(3-methylbutyl)sulfamoyl]benzoate has a molecular weight of 569.46 g/mol, XLogP of 3.63, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-6-(iodomethoxy)-1-methoxy-1-oxohexan-2-yl]-(3-methylbutyl)sulfamoyl]benzoate is sourced from PubChem (CID 70267729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).