2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid

C12H14INO6S — CID 82781112

IUPAC2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NS(=O)(=O)c1ccc(I)cc1)C(=O)O
InChIInChI=1S/C12H14INO6S/c1-20-11(15)7-6-10(12(16)17)14-21(18,19)9-4-2-8(13)3-5-9/h2-5,10,14H,6-7H2,1H3,(H,16,17)
InChIKeyRVLLBXNQHIQXBY-UHFFFAOYSA-N
MW427.22 g/mol
LogP0.98
Rot. Bonds7

About 2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid

2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid (PubChem CID 82781112) has the molecular formula C12H14INO6S and a molecular weight of 427.22 g/mol. Its IUPAC name is 2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
PubChem CID82781112
Molecular FormulaC12H14INO6S
Molecular Weight427.22 g/mol
Exact Mass426.96
IUPAC Name2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NS(=O)(=O)c1ccc(I)cc1)C(=O)O
InChIInChI=1S/C12H14INO6S/c1-20-11(15)7-6-10(12(16)17)14-21(18,19)9-4-2-8(13)3-5-9/h2-5,10,14H,6-7H2,1H3,(H,16,17)
InChIKeyRVLLBXNQHIQXBY-UHFFFAOYSA-N
XLogP0.98
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.22
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104936115
(2S)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935713
5-methoxy-5-oxo-2-(1H-pyrazol-4-ylsulfonylamino)pentanoic acid
CID 82786695
(2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935678
2-[(5-ethylthiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 82780936
(2S)-3-(ethylamino)-2-[(4-iodophenyl)sulfonylamino]propanoic acid;hydrochloride
CID 86754155
(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 106265938
(2S)-5-methoxy-5-oxo-2-(1H-pyrazol-5-ylsulfonylamino)pentanoic acid
CID 114005092
3-amino-2-[(4-iodophenyl)sulfonylamino]propanoic acid;ethyl carbonochloridate
CID 174417184
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-fluorobutanoic acid
CID 59001025
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533
(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid
CID 25198912

Frequently Asked Questions

What is the IUPAC name of 2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid (CID 82781112) is 2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid is COC(=O)CCC(NS(=O)(=O)c1ccc(I)cc1)C(=O)O.
What is the InChIKey of 2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is RVLLBXNQHIQXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO6S/c1-20-11(15)7-6-10(12(16)17)14-21(18,19)9-4-2-8(13)3-5-9/h2-5,10,14H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid?
2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 427.22 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 82781112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).