(1Z)-N-(2-bicyclo[2.2.1]heptanylsulfonyl)-2,3,5-triiodobenzenecarboximidate

C14H13I3NO3S- — CID 153287299

IUPAC(1Z)-N-(2-bicyclo[2.2.1]heptanylsulfonyl)-2,3,5-triiodobenzenecarboximidate
SMILESO=S(=O)(/N=C(\[O-])c1cc(I)cc(I)c1I)C1CC2CCC1C2
InChIInChI=1S/C14H14I3NO3S/c15-9-5-10(13(17)11(16)6-9)14(19)18-22(20,21)12-4-7-1-2-8(12)3-7/h5-8,12H,1-4H2,(H,18,19)/p-1
InChIKeyWAXNBQGLUNCTSB-UHFFFAOYSA-M
MW656.04 g/mol
LogP3.13
Rot. Bonds3

About (1Z)-N-(2-bicyclo[2.2.1]heptanylsulfonyl)-2,3,5-triiodobenzenecarboximidate

(1Z)-N-(2-bicyclo[2.2.1]heptanylsulfonyl)-2,3,5-triiodobenzenecarboximidate (PubChem CID 153287299) has the molecular formula C14H13I3NO3S- and a molecular weight of 656.04 g/mol. Its IUPAC name is (1Z)-N-(2-bicyclo[2.2.1]heptanylsulfonyl)-2,3,5-triiodobenzenecarboximidate.

Molecular Properties

Compound Name(1Z)-N-(2-bicyclo[2.2.1]heptanylsulfonyl)-2,3,5-triiodobenzenecarboximidate
PubChem CID153287299
Molecular FormulaC14H13I3NO3S-
Molecular Weight656.04 g/mol
Exact Mass655.78
IUPAC Name(1Z)-N-(2-bicyclo[2.2.1]heptanylsulfonyl)-2,3,5-triiodobenzenecarboximidate
SMILESO=S(=O)(/N=C(\[O-])c1cc(I)cc(I)c1I)C1CC2CCC1C2
InChIInChI=1S/C14H14I3NO3S/c15-9-5-10(13(17)11(16)6-9)14(19)18-22(20,21)12-4-7-1-2-8(12)3-7/h5-8,12H,1-4H2,(H,18,19)/p-1
InChIKeyWAXNBQGLUNCTSB-UHFFFAOYSA-M
XLogP3.13
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.04
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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

(1Z)-2,3,5-triiodo-N-(3-iodophenyl)sulfonylbenzenecarboximidate
CID 153287283
(1E)-N-methylsulfonyl-3-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboximidate
CID 153287315
4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate
CID 153471751
(1E)-N-methylsulfonyl-3-(2,3,5-triiodophenyl)propanimidate
CID 153287238
(1R,2S,4S)-2-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane
CID 102426584
6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate
CID 140821743
N-[2,4-dicyclohexyl-6-[3-[3-[3,5-dicyclopentyl-2-[(2,3,5-triiodobenzoyl)sulfamoyl]phenyl]cyclopentyl]cyclohexyl]phenyl]sulfonyl-2,3,5-triiodobenzamide
CID 155096485
N-cyclopentyl-2,3,5-triiodobenzamide
CID 60631264
potassium 2-hydroxy-3,5-diiodobenzoate
CID 23716296
4-(2-bicyclo[2.2.1]heptanylsulfonyl)-2-chloroaniline
CID 114247052
2-(2-bicyclo[2.2.1]heptanyl)-6-propan-2-yl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid
CID 170531376
2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxybenzenesulfonate
CID 153471694

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-(2-bicyclo[2.2.1]heptanylsulfonyl)-2,3,5-triiodobenzenecarboximidate?
The IUPAC name of (1Z)-N-(2-bicyclo[2.2.1]heptanylsulfonyl)-2,3,5-triiodobenzenecarboximidate (CID 153287299) is (1Z)-N-(2-bicyclo[2.2.1]heptanylsulfonyl)-2,3,5-triiodobenzenecarboximidate.
What is the SMILES notation for (1Z)-N-(2-bicyclo[2.2.1]heptanylsulfonyl)-2,3,5-triiodobenzenecarboximidate?
The canonical SMILES for (1Z)-N-(2-bicyclo[2.2.1]heptanylsulfonyl)-2,3,5-triiodobenzenecarboximidate is O=S(=O)(/N=C(\[O-])c1cc(I)cc(I)c1I)C1CC2CCC1C2.
What is the InChIKey of (1Z)-N-(2-bicyclo[2.2.1]heptanylsulfonyl)-2,3,5-triiodobenzenecarboximidate?
The InChIKey is WAXNBQGLUNCTSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14I3NO3S/c15-9-5-10(13(17)11(16)6-9)14(19)18-22(20,21)12-4-7-1-2-8(12)3-7/h5-8,12H,1-4H2,(H,18,19)/p-1.
What are the key properties of (1Z)-N-(2-bicyclo[2.2.1]heptanylsulfonyl)-2,3,5-triiodobenzenecarboximidate?
(1Z)-N-(2-bicyclo[2.2.1]heptanylsulfonyl)-2,3,5-triiodobenzenecarboximidate has a molecular weight of 656.04 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-(2-bicyclo[2.2.1]heptanylsulfonyl)-2,3,5-triiodobenzenecarboximidate is sourced from PubChem (CID 153287299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).