(1E)-1-[2-(4-iodophenyl)-3H-isoindol-1-ylidene]-3-(4-methylphenyl)sulfonylurea

C22H18IN3O3S — CID 75408527

IUPAC(1E)-1-[2-(4-iodophenyl)-3H-isoindol-1-ylidene]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)/N=C2\c3ccccc3CN2c2ccc(I)cc2)cc1
InChIInChI=1S/C22H18IN3O3S/c1-15-6-12-19(13-7-15)30(28,29)25-22(27)24-21-20-5-3-2-4-16(20)14-26(21)18-10-8-17(23)9-11-18/h2-13H,14H2,1H3,(H,25,27)/b24-21+
InChIKeyVFPHVEQFLUPEFN-DARPEHSRSA-N
MW531.38 g/mol
LogP4.46
Rot. Bonds3

About (1E)-1-[2-(4-iodophenyl)-3H-isoindol-1-ylidene]-3-(4-methylphenyl)sulfonylurea

(1E)-1-[2-(4-iodophenyl)-3H-isoindol-1-ylidene]-3-(4-methylphenyl)sulfonylurea (PubChem CID 75408527) has the molecular formula C22H18IN3O3S and a molecular weight of 531.38 g/mol. Its IUPAC name is (1E)-1-[2-(4-iodophenyl)-3H-isoindol-1-ylidene]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name(1E)-1-[2-(4-iodophenyl)-3H-isoindol-1-ylidene]-3-(4-methylphenyl)sulfonylurea
PubChem CID75408527
Molecular FormulaC22H18IN3O3S
Molecular Weight531.38 g/mol
Exact Mass531.01
IUPAC Name(1E)-1-[2-(4-iodophenyl)-3H-isoindol-1-ylidene]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)/N=C2\c3ccccc3CN2c2ccc(I)cc2)cc1
InChIInChI=1S/C22H18IN3O3S/c1-15-6-12-19(13-7-15)30(28,29)25-22(27)24-21-20-5-3-2-4-16(20)14-26(21)18-10-8-17(23)9-11-18/h2-13H,14H2,1H3,(H,25,27)/b24-21+
InChIKeyVFPHVEQFLUPEFN-DARPEHSRSA-N
XLogP4.46
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.38
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3E)-1-(4-chlorophenyl)-3-(2-phenyl-3H-isoindol-1-ylidene)urea
CID 171977613
N-[2-(3,4-dimethylphenyl)-3H-isoindol-1-ylidene]benzamide
CID 2322463
2-(4-methylphenyl)-3H-isoindole-1-thione
CID 837046
2-(4-methylphenyl)-3H-isoindol-1-one
CID 2836108
N-(benzenesulfonyl)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanamide
CID 24757472
4-methyl-N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-isoindol-1-ylidene]benzamide
CID 3621079
ethyl 4-[3-[(3-chlorophenyl)carbamoylimino]-1H-isoindol-2-yl]benzoate
CID 2319874
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylacetamide
CID 680996
4-benzoyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 110364713
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 2975267
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[2-(4-iodophenyl)-3H-isoindol-1-ylidene]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of (1E)-1-[2-(4-iodophenyl)-3H-isoindol-1-ylidene]-3-(4-methylphenyl)sulfonylurea (CID 75408527) is (1E)-1-[2-(4-iodophenyl)-3H-isoindol-1-ylidene]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for (1E)-1-[2-(4-iodophenyl)-3H-isoindol-1-ylidene]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for (1E)-1-[2-(4-iodophenyl)-3H-isoindol-1-ylidene]-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)/N=C2\c3ccccc3CN2c2ccc(I)cc2)cc1.
What is the InChIKey of (1E)-1-[2-(4-iodophenyl)-3H-isoindol-1-ylidene]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is VFPHVEQFLUPEFN-DARPEHSRSA-N. The full InChI is InChI=1S/C22H18IN3O3S/c1-15-6-12-19(13-7-15)30(28,29)25-22(27)24-21-20-5-3-2-4-16(20)14-26(21)18-10-8-17(23)9-11-18/h2-13H,14H2,1H3,(H,25,27)/b24-21+.
What are the key properties of (1E)-1-[2-(4-iodophenyl)-3H-isoindol-1-ylidene]-3-(4-methylphenyl)sulfonylurea?
(1E)-1-[2-(4-iodophenyl)-3H-isoindol-1-ylidene]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 531.38 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[2-(4-iodophenyl)-3H-isoindol-1-ylidene]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 75408527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).