(1Z)-3,5-diacetamido-2,4,6-triiodo-N-methylsulfonylbenzenecarboximidate

C12H11I3N3O5S- — CID 153287262

IUPAC(1Z)-3,5-diacetamido-2,4,6-triiodo-N-methylsulfonylbenzenecarboximidate
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(/C([O-])=N/S(C)(=O)=O)c1I
InChIInChI=1S/C12H12I3N3O5S/c1-4(19)16-10-7(13)6(12(21)18-24(3,22)23)8(14)11(9(10)15)17-5(2)20/h1-3H3,(H,16,19)(H,17,20)(H,18,21)/p-1
InChIKeyHAKVIDJITSKPCS-UHFFFAOYSA-M
MW690.01 g/mol
LogP1.48
Rot. Bonds4

About (1Z)-3,5-diacetamido-2,4,6-triiodo-N-methylsulfonylbenzenecarboximidate

(1Z)-3,5-diacetamido-2,4,6-triiodo-N-methylsulfonylbenzenecarboximidate (PubChem CID 153287262) has the molecular formula C12H11I3N3O5S- and a molecular weight of 690.01 g/mol. Its IUPAC name is (1Z)-3,5-diacetamido-2,4,6-triiodo-N-methylsulfonylbenzenecarboximidate.

Molecular Properties

Compound Name(1Z)-3,5-diacetamido-2,4,6-triiodo-N-methylsulfonylbenzenecarboximidate
PubChem CID153287262
Molecular FormulaC12H11I3N3O5S-
Molecular Weight690.01 g/mol
Exact Mass689.76
IUPAC Name(1Z)-3,5-diacetamido-2,4,6-triiodo-N-methylsulfonylbenzenecarboximidate
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(/C([O-])=N/S(C)(=O)=O)c1I
InChIInChI=1S/C12H12I3N3O5S/c1-4(19)16-10-7(13)6(12(21)18-24(3,22)23)8(14)11(9(10)15)17-5(2)20/h1-3H3,(H,16,19)(H,17,20)(H,18,21)/p-1
InChIKeyHAKVIDJITSKPCS-UHFFFAOYSA-M
XLogP1.48
TPSA127.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.01
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate
CID 25102448
potassium;3,5-diacetamido-2,4,6-triiodobenzoic acid;hydride
CID 173289053
(1Z)-2,6-diiodo-N-methylsulfonylbenzenecarboximidate
CID 155649877
3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide
CID 15035247
2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate
CID 153471776
3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide
CID 15035252
3-acetamido-2,4,6-triiodobenzoate
CID 4611060
N-(3-acetamido-5-formyl-2,4,6-triiodophenyl)acetamide
CID 57243531
magnesium bis(3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoate)
CID 57375686
3-acetamido-2,4,6-triiodo-5-methylbenzoic acid
CID 20572487
3-acetamido-5-formamido-2,4,6-triiodobenzoic acid
CID 29754
3-acetamido-2,4,6-triiodo-N-methylsulfonylbenzamide
CID 153287362

Frequently Asked Questions

What is the IUPAC name of (1Z)-3,5-diacetamido-2,4,6-triiodo-N-methylsulfonylbenzenecarboximidate?
The IUPAC name of (1Z)-3,5-diacetamido-2,4,6-triiodo-N-methylsulfonylbenzenecarboximidate (CID 153287262) is (1Z)-3,5-diacetamido-2,4,6-triiodo-N-methylsulfonylbenzenecarboximidate.
What is the SMILES notation for (1Z)-3,5-diacetamido-2,4,6-triiodo-N-methylsulfonylbenzenecarboximidate?
The canonical SMILES for (1Z)-3,5-diacetamido-2,4,6-triiodo-N-methylsulfonylbenzenecarboximidate is CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(/C([O-])=N/S(C)(=O)=O)c1I.
What is the InChIKey of (1Z)-3,5-diacetamido-2,4,6-triiodo-N-methylsulfonylbenzenecarboximidate?
The InChIKey is HAKVIDJITSKPCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12I3N3O5S/c1-4(19)16-10-7(13)6(12(21)18-24(3,22)23)8(14)11(9(10)15)17-5(2)20/h1-3H3,(H,16,19)(H,17,20)(H,18,21)/p-1.
What are the key properties of (1Z)-3,5-diacetamido-2,4,6-triiodo-N-methylsulfonylbenzenecarboximidate?
(1Z)-3,5-diacetamido-2,4,6-triiodo-N-methylsulfonylbenzenecarboximidate has a molecular weight of 690.01 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3,5-diacetamido-2,4,6-triiodo-N-methylsulfonylbenzenecarboximidate is sourced from PubChem (CID 153287262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).