2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)ethanesulfonamide

C16H13IN2O4S — CID 45379603

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)ethanesulfonamide
SMILESO=C1c2ccccc2C(=O)N1CCS(=O)(=O)Nc1ccc(I)cc1
InChIInChI=1S/C16H13IN2O4S/c17-11-5-7-12(8-6-11)18-24(22,23)10-9-19-15(20)13-3-1-2-4-14(13)16(19)21/h1-8,18H,9-10H2
InChIKeySPQWMUHUYAWJQE-UHFFFAOYSA-N
MW456.26 g/mol
LogP2.33
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)ethanesulfonamide

2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)ethanesulfonamide (PubChem CID 45379603) has the molecular formula C16H13IN2O4S and a molecular weight of 456.26 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)ethanesulfonamide
PubChem CID45379603
Molecular FormulaC16H13IN2O4S
Molecular Weight456.26 g/mol
Exact Mass455.96
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)ethanesulfonamide
SMILESO=C1c2ccccc2C(=O)N1CCS(=O)(=O)Nc1ccc(I)cc1
InChIInChI=1S/C16H13IN2O4S/c17-11-5-7-12(8-6-11)18-24(22,23)10-9-19-15(20)13-3-1-2-4-14(13)16(19)21/h1-8,18H,9-10H2
InChIKeySPQWMUHUYAWJQE-UHFFFAOYSA-N
XLogP2.33
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)ethanesulfonamide
CID 617178
2-(1,3-dioxoisoindol-2-yl)ethanesulfonohydrazide
CID 83813899
2-(1,3-dioxoisoindol-2-yl)-N-[2-(phenylsulfamoyl)ethyl]acetamide
CID 110601301
N-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide
CID 23005465
2-(1,3-dioxoisoindol-2-yl)-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide
CID 110287773
2-(2-pyrrolidin-1-ylsulfonylethyl)isoindole-1,3-dione
CID 17422099
(2S)-N-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-2-methylbutanamide
CID 94189662
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-1,3-benzoxazol-7-yl)ethanesulfonamide
CID 110356730
2-[4-(4-iodophenyl)but-3-ynyl]isoindole-1,3-dione
CID 58100104
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
N-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-2-(2-methylphenyl)acetamide
CID 55758157
2-(1,3-dioxoisoindol-2-yl)-N-[2-(1,3-dioxolan-2-yl)ethyl]ethanesulfonamide
CID 110398464

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)ethanesulfonamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)ethanesulfonamide (CID 45379603) is 2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)ethanesulfonamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)ethanesulfonamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)ethanesulfonamide is O=C1c2ccccc2C(=O)N1CCS(=O)(=O)Nc1ccc(I)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)ethanesulfonamide?
The InChIKey is SPQWMUHUYAWJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN2O4S/c17-11-5-7-12(8-6-11)18-24(22,23)10-9-19-15(20)13-3-1-2-4-14(13)16(19)21/h1-8,18H,9-10H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)ethanesulfonamide?
2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)ethanesulfonamide has a molecular weight of 456.26 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)ethanesulfonamide is sourced from PubChem (CID 45379603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).