N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-2-iodobenzamide

C15H10INO4S — CID 118737272

IUPACN-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-2-iodobenzamide
SMILESO=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccccc1I
InChIInChI=1S/C15H10INO4S/c16-13-4-2-1-3-12(13)15(18)17-11-5-6-14-10(9-11)7-8-22(19,20)21-14/h1-9H,(H,17,18)
InChIKeyOLQGNUICXQMICD-UHFFFAOYSA-N
MW427.22 g/mol
LogP3.24
Rot. Bonds2

About N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-2-iodobenzamide

N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-2-iodobenzamide (PubChem CID 118737272) has the molecular formula C15H10INO4S and a molecular weight of 427.22 g/mol. Its IUPAC name is N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-2-iodobenzamide.

Molecular Properties

Compound NameN-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-2-iodobenzamide
PubChem CID118737272
Molecular FormulaC15H10INO4S
Molecular Weight427.22 g/mol
Exact Mass426.94
IUPAC NameN-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-2-iodobenzamide
SMILESO=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccccc1I
InChIInChI=1S/C15H10INO4S/c16-13-4-2-1-3-12(13)15(18)17-11-5-6-14-10(9-11)7-8-22(19,20)21-14/h1-9H,(H,17,18)
InChIKeyOLQGNUICXQMICD-UHFFFAOYSA-N
XLogP3.24
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.22
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)benzamide
CID 118737269
2-iodo-N-(4-iodophenyl)benzamide
CID 3118704
2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26757516
N-(3-bromo-4-hydroxyphenyl)-2-iodobenzamide
CID 5090164
2-hydroxy-5-[(2-iodobenzoyl)amino]benzoic acid
CID 16773138
N-[4-(carbamoylamino)phenyl]-2-iodobenzamide
CID 33152104
N-(3-chloro-4-fluorophenyl)-2-iodobenzamide
CID 615783
N-(4-chloro-3-fluorophenyl)-2-iodobenzamide
CID 47227907
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-iodobenzamide
CID 60630150
N-(3-acetamido-4-methylphenyl)-2-iodobenzamide
CID 54777055
N-(4-benzoylphenyl)-2-iodobenzamide
CID 1010139
methyl 2-chloro-5-[(2-iodobenzoyl)amino]benzoate
CID 1312112

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-2-iodobenzamide?
The IUPAC name of N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-2-iodobenzamide (CID 118737272) is N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-2-iodobenzamide.
What is the SMILES notation for N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-2-iodobenzamide?
The canonical SMILES for N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-2-iodobenzamide is O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccccc1I.
What is the InChIKey of N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-2-iodobenzamide?
The InChIKey is OLQGNUICXQMICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10INO4S/c16-13-4-2-1-3-12(13)15(18)17-11-5-6-14-10(9-11)7-8-22(19,20)21-14/h1-9H,(H,17,18).
What are the key properties of N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-2-iodobenzamide?
N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-2-iodobenzamide has a molecular weight of 427.22 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-2-iodobenzamide is sourced from PubChem (CID 118737272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).