3-acetamido-2,4,6-triiodo-N-methylsulfonylbenzamide

C10H9I3N2O4S — CID 153287362

IUPAC3-acetamido-2,4,6-triiodo-N-methylsulfonylbenzamide
SMILESCC(=O)Nc1c(I)cc(I)c(C(=O)NS(C)(=O)=O)c1I
InChIInChI=1S/C10H9I3N2O4S/c1-4(16)14-9-6(12)3-5(11)7(8(9)13)10(17)15-20(2,18)19/h3H,1-2H3,(H,14,16)(H,15,17)
InChIKeyQNXHGCLOMKGYHW-UHFFFAOYSA-N
MW633.97 g/mol
LogP2.15
Rot. Bonds3

About 3-acetamido-2,4,6-triiodo-N-methylsulfonylbenzamide

3-acetamido-2,4,6-triiodo-N-methylsulfonylbenzamide (PubChem CID 153287362) has the molecular formula C10H9I3N2O4S and a molecular weight of 633.97 g/mol. Its IUPAC name is 3-acetamido-2,4,6-triiodo-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-acetamido-2,4,6-triiodo-N-methylsulfonylbenzamide
PubChem CID153287362
Molecular FormulaC10H9I3N2O4S
Molecular Weight633.97 g/mol
Exact Mass633.74
IUPAC Name3-acetamido-2,4,6-triiodo-N-methylsulfonylbenzamide
SMILESCC(=O)Nc1c(I)cc(I)c(C(=O)NS(C)(=O)=O)c1I
InChIInChI=1S/C10H9I3N2O4S/c1-4(16)14-9-6(12)3-5(11)7(8(9)13)10(17)15-20(2,18)19/h3H,1-2H3,(H,14,16)(H,15,17)
InChIKeyQNXHGCLOMKGYHW-UHFFFAOYSA-N
XLogP2.15
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.97
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-2,4,6-triiodobenzoate
CID 4611060
3-acetamido-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzamide
CID 57007599
3-hydroxy-4-iodo-N-methylsulfonylbenzamide
CID 148644592
3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide
CID 15035247
(1Z)-3,5-diacetamido-2,4,6-triiodo-N-methylsulfonylbenzenecarboximidate
CID 153287262
butoxymethyl 3-acetamido-2,4,6-triiodobenzoate
CID 20548180
sodium 2,4,6-triiodo-3-(propanoylamino)benzoate
CID 24835226
potassium;3,5-diacetamido-2,4,6-triiodobenzoic acid;hydride
CID 173289053
N-[3-[3-(3-acetamido-N-acetyl-2,4,6-triiodoanilino)propyl-acetylamino]-2,4,6-triiodophenyl]acetamide
CID 88683769
sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate
CID 25102448
3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide
CID 15035252
3-acetamido-N-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 154810388

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-2,4,6-triiodo-N-methylsulfonylbenzamide?
The IUPAC name of 3-acetamido-2,4,6-triiodo-N-methylsulfonylbenzamide (CID 153287362) is 3-acetamido-2,4,6-triiodo-N-methylsulfonylbenzamide.
What is the SMILES notation for 3-acetamido-2,4,6-triiodo-N-methylsulfonylbenzamide?
The canonical SMILES for 3-acetamido-2,4,6-triiodo-N-methylsulfonylbenzamide is CC(=O)Nc1c(I)cc(I)c(C(=O)NS(C)(=O)=O)c1I.
What is the InChIKey of 3-acetamido-2,4,6-triiodo-N-methylsulfonylbenzamide?
The InChIKey is QNXHGCLOMKGYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9I3N2O4S/c1-4(16)14-9-6(12)3-5(11)7(8(9)13)10(17)15-20(2,18)19/h3H,1-2H3,(H,14,16)(H,15,17).
What are the key properties of 3-acetamido-2,4,6-triiodo-N-methylsulfonylbenzamide?
3-acetamido-2,4,6-triiodo-N-methylsulfonylbenzamide has a molecular weight of 633.97 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-2,4,6-triiodo-N-methylsulfonylbenzamide is sourced from PubChem (CID 153287362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).