(1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate

C13H13I3NO5S- — CID 153287505

IUPAC(1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate
SMILESCS(=O)(=O)/N=C(/[O-])CCCCOC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C13H14I3NO5S/c1-23(20,21)17-11(18)4-2-3-5-22-13(19)9-6-8(14)7-10(15)12(9)16/h6-7H,2-5H2,1H3,(H,17,18)/p-1
InChIKeyDBVPPHPOBAJZCU-UHFFFAOYSA-M
MW676.03 g/mol
LogP2.55
Rot. Bonds7

About (1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate

(1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate (PubChem CID 153287505) has the molecular formula C13H13I3NO5S- and a molecular weight of 676.03 g/mol. Its IUPAC name is (1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate.

Molecular Properties

Compound Name(1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate
PubChem CID153287505
Molecular FormulaC13H13I3NO5S-
Molecular Weight676.03 g/mol
Exact Mass675.77
IUPAC Name(1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate
SMILESCS(=O)(=O)/N=C(/[O-])CCCCOC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C13H14I3NO5S/c1-23(20,21)17-11(18)4-2-3-5-22-13(19)9-6-8(14)7-10(15)12(9)16/h6-7H,2-5H2,1H3,(H,17,18)/p-1
InChIKeyDBVPPHPOBAJZCU-UHFFFAOYSA-M
XLogP2.55
TPSA95.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.03
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate
CID 159661792
(1E)-N-methylsulfonyl-2-[(2,3,5-triiodobenzoyl)amino]ethanimidate
CID 153287290
(1E)-N-methylsulfonyl-3-(2,3,5-triiodophenyl)propanimidate
CID 153287238
(4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate
CID 159661786
2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate
CID 153471793
(1E)-N-methylsulfonyl-3-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboximidate
CID 153287315
2-(methylamino)ethyl 2,3,5-triiodobenzoate
CID 146366052
2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate
CID 153468022
(2E)-N-methylsulfonyl-6-(2,3,5-triiodobenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carboximidate
CID 153287250
[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-4-oxobutyl] 2,3,5-triiodobenzoate
CID 170394499
1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid
CID 138646572
ethenyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanium
CID 152918114

Frequently Asked Questions

What is the IUPAC name of (1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate?
The IUPAC name of (1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate (CID 153287505) is (1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate.
What is the SMILES notation for (1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate?
The canonical SMILES for (1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate is CS(=O)(=O)/N=C(/[O-])CCCCOC(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of (1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate?
The InChIKey is DBVPPHPOBAJZCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14I3NO5S/c1-23(20,21)17-11(18)4-2-3-5-22-13(19)9-6-8(14)7-10(15)12(9)16/h6-7H,2-5H2,1H3,(H,17,18)/p-1.
What are the key properties of (1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate?
(1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate has a molecular weight of 676.03 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate is sourced from PubChem (CID 153287505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).