[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-(5-iodo-4-oxopentyl)sulfamic acid

C12H17IN2O8S — CID 158562223

IUPAC[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-(5-iodo-4-oxopentyl)sulfamic acid
SMILESO=C(CI)CCCN(CCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)O
InChIInChI=1S/C12H17IN2O8S/c13-8-9(16)2-1-6-14(24(20,21)22)7-5-12(19)23-15-10(17)3-4-11(15)18/h1-8H2,(H,20,21,22)
InChIKeyWFKQQWDZGLUHPD-UHFFFAOYSA-N
MW476.25 g/mol
LogP-0.13
Rot. Bonds10

About [3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-(5-iodo-4-oxopentyl)sulfamic acid

[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-(5-iodo-4-oxopentyl)sulfamic acid (PubChem CID 158562223) has the molecular formula C12H17IN2O8S and a molecular weight of 476.25 g/mol. Its IUPAC name is [3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-(5-iodo-4-oxopentyl)sulfamic acid.

Molecular Properties

Compound Name[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-(5-iodo-4-oxopentyl)sulfamic acid
PubChem CID158562223
Molecular FormulaC12H17IN2O8S
Molecular Weight476.25 g/mol
Exact Mass475.98
IUPAC Name[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-(5-iodo-4-oxopentyl)sulfamic acid
SMILESO=C(CI)CCCN(CCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)O
InChIInChI=1S/C12H17IN2O8S/c13-8-9(16)2-1-6-14(24(20,21)22)7-5-12(19)23-15-10(17)3-4-11(15)18/h1-8H2,(H,20,21,22)
InChIKeyWFKQQWDZGLUHPD-UHFFFAOYSA-N
XLogP-0.13
TPSA138.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.25
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(propanoylamino)ethyl]sulfamic acid
CID 149480299
(2,5-dioxopyrrolidin-1-yl) 4-iodobutanoate
CID 86194285
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutane-1-sulfonic acid
CID 90296712
(2,5-dioxopyrrolidin-1-yl) 4-(dimethylamino)butanoate;ethane
CID 178100536
bis(2,5-dioxopyrrolidin-1-yl) 4,7-dioxodecanedioate
CID 87362127
16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid
CID 71468135
(2,5-dioxopyrrolidin-1-yl) 5-oxoheptanoate
CID 87104242
(2,5-dioxopyrrolidin-1-yl) 6-bromo-5-oxohexanoate
CID 149046633
(2,5-dioxopyrrolidin-1-yl) 6-oxoheptanoate;ethane
CID 156842096
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208
(2,5-dioxopyrrolidin-1-yl) 3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl-methylsulfonylamino]propanoate
CID 166854633
(2,5-dioxopyrrolidin-1-yl) 6-[2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-2,6-dioxohexoxy]ethoxy]-5-oxohexanoate
CID 163776671

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-(5-iodo-4-oxopentyl)sulfamic acid?
The IUPAC name of [3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-(5-iodo-4-oxopentyl)sulfamic acid (CID 158562223) is [3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-(5-iodo-4-oxopentyl)sulfamic acid.
What is the SMILES notation for [3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-(5-iodo-4-oxopentyl)sulfamic acid?
The canonical SMILES for [3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-(5-iodo-4-oxopentyl)sulfamic acid is O=C(CI)CCCN(CCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)O.
What is the InChIKey of [3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-(5-iodo-4-oxopentyl)sulfamic acid?
The InChIKey is WFKQQWDZGLUHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O8S/c13-8-9(16)2-1-6-14(24(20,21)22)7-5-12(19)23-15-10(17)3-4-11(15)18/h1-8H2,(H,20,21,22).
What are the key properties of [3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-(5-iodo-4-oxopentyl)sulfamic acid?
[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-(5-iodo-4-oxopentyl)sulfamic acid has a molecular weight of 476.25 g/mol, XLogP of -0.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-(5-iodo-4-oxopentyl)sulfamic acid is sourced from PubChem (CID 158562223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).