(1E)-4-amino-3-iodo-N-methylsulfonylbenzenecarboximidate

C8H8IN2O3S- — CID 153287254

IUPAC(1E)-4-amino-3-iodo-N-methylsulfonylbenzenecarboximidate
SMILESCS(=O)(=O)/N=C(/[O-])c1ccc(N)c(I)c1
InChIInChI=1S/C8H9IN2O3S/c1-15(13,14)11-8(12)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3,(H,11,12)/p-1
InChIKeyAUHKYYNORNGLSR-UHFFFAOYSA-M
MW339.13 g/mol
LogP-0.06
Rot. Bonds2

About (1E)-4-amino-3-iodo-N-methylsulfonylbenzenecarboximidate

(1E)-4-amino-3-iodo-N-methylsulfonylbenzenecarboximidate (PubChem CID 153287254) has the molecular formula C8H8IN2O3S- and a molecular weight of 339.13 g/mol. Its IUPAC name is (1E)-4-amino-3-iodo-N-methylsulfonylbenzenecarboximidate.

Molecular Properties

Compound Name(1E)-4-amino-3-iodo-N-methylsulfonylbenzenecarboximidate
PubChem CID153287254
Molecular FormulaC8H8IN2O3S-
Molecular Weight339.13 g/mol
Exact Mass338.93
IUPAC Name(1E)-4-amino-3-iodo-N-methylsulfonylbenzenecarboximidate
SMILESCS(=O)(=O)/N=C(/[O-])c1ccc(N)c(I)c1
InChIInChI=1S/C8H9IN2O3S/c1-15(13,14)11-8(12)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3,(H,11,12)/p-1
InChIKeyAUHKYYNORNGLSR-UHFFFAOYSA-M
XLogP-0.06
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.13
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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)-2,6-diiodo-N-methylsulfonylbenzenecarboximidate
CID 155649877
4-amino-N-(2-hydroxyethyl)-3-iodo-N-propan-2-ylbenzamide
CID 112750807
4-amino-N-(3-ethylpentan-3-yl)-3-iodobenzamide
CID 112750872
pentyl 4-amino-3-iodobenzoate
CID 44829102
(1Z)-3,5-diacetamido-2,4,6-triiodo-N-methylsulfonylbenzenecarboximidate
CID 153287262
(1Z)-4-amino-N-(trifluoromethylsulfonyl)benzenecarboximidate
CID 155621360
1-(3-amino-4-hydroxy-5-iodophenyl)ethanone
CID 171026761
4-amino-3-iodophenol;hydrochloride
CID 86775296
4-amino-N-[2-(diethylamino)ethyl]-3-iodobenzamide
CID 112750715
4-amino-N-(2-bromophenyl)-3-iodobenzamide
CID 112750750
4-amino-N-(2-cyanopropyl)-3-iodo-N-methylbenzamide
CID 112750818
potassium 3,4-diaminobenzoate
CID 67545593

Frequently Asked Questions

What is the IUPAC name of (1E)-4-amino-3-iodo-N-methylsulfonylbenzenecarboximidate?
The IUPAC name of (1E)-4-amino-3-iodo-N-methylsulfonylbenzenecarboximidate (CID 153287254) is (1E)-4-amino-3-iodo-N-methylsulfonylbenzenecarboximidate.
What is the SMILES notation for (1E)-4-amino-3-iodo-N-methylsulfonylbenzenecarboximidate?
The canonical SMILES for (1E)-4-amino-3-iodo-N-methylsulfonylbenzenecarboximidate is CS(=O)(=O)/N=C(/[O-])c1ccc(N)c(I)c1.
What is the InChIKey of (1E)-4-amino-3-iodo-N-methylsulfonylbenzenecarboximidate?
The InChIKey is AUHKYYNORNGLSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9IN2O3S/c1-15(13,14)11-8(12)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3,(H,11,12)/p-1.
What are the key properties of (1E)-4-amino-3-iodo-N-methylsulfonylbenzenecarboximidate?
(1E)-4-amino-3-iodo-N-methylsulfonylbenzenecarboximidate has a molecular weight of 339.13 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-4-amino-3-iodo-N-methylsulfonylbenzenecarboximidate is sourced from PubChem (CID 153287254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).