4-chloro-5-iodo-2,3-dihydroisoindol-1-one;4-chloro-5-methylsulfonyl-2,3-dihydroisoindol-1-one

C17H13Cl2IN2O4S — CID 158755920

IUPAC4-chloro-5-iodo-2,3-dihydroisoindol-1-one;4-chloro-5-methylsulfonyl-2,3-dihydroisoindol-1-one
SMILESCS(=O)(=O)c1ccc2c(c1Cl)CNC2=O.O=C1NCc2c1ccc(I)c2Cl
InChIInChI=1S/C9H8ClNO3S.C8H5ClINO/c1-15(13,14)7-3-2-5-6(8(7)10)4-11-9(5)12;9-7-5-3-11-8(12)4(5)1-2-6(7)10/h2-3H,4H2,1H3,(H,11,12);1-2H,3H2,(H,11,12)
InChIKeyIOBQPETZWFKFFK-UHFFFAOYSA-N
MW539.18 g/mol
LogP3.17
Rot. Bonds1

About 4-chloro-5-iodo-2,3-dihydroisoindol-1-one;4-chloro-5-methylsulfonyl-2,3-dihydroisoindol-1-one

4-chloro-5-iodo-2,3-dihydroisoindol-1-one;4-chloro-5-methylsulfonyl-2,3-dihydroisoindol-1-one (PubChem CID 158755920) has the molecular formula C17H13Cl2IN2O4S and a molecular weight of 539.18 g/mol. Its IUPAC name is 4-chloro-5-iodo-2,3-dihydroisoindol-1-one;4-chloro-5-methylsulfonyl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-chloro-5-iodo-2,3-dihydroisoindol-1-one;4-chloro-5-methylsulfonyl-2,3-dihydroisoindol-1-one
PubChem CID158755920
Molecular FormulaC17H13Cl2IN2O4S
Molecular Weight539.18 g/mol
Exact Mass537.90
IUPAC Name4-chloro-5-iodo-2,3-dihydroisoindol-1-one;4-chloro-5-methylsulfonyl-2,3-dihydroisoindol-1-one
SMILESCS(=O)(=O)c1ccc2c(c1Cl)CNC2=O.O=C1NCc2c1ccc(I)c2Cl
InChIInChI=1S/C9H8ClNO3S.C8H5ClINO/c1-15(13,14)7-3-2-5-6(8(7)10)4-11-9(5)12;9-7-5-3-11-8(12)4(5)1-2-6(7)10/h2-3H,4H2,1H3,(H,11,12);1-2H,3H2,(H,11,12)
InChIKeyIOBQPETZWFKFFK-UHFFFAOYSA-N
XLogP3.17
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.18
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-5-iodo-2,3-dihydroisoindol-1-one;4-chloro-5-methylsulfonyl-2,3-dihydroisoindol-1-one 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

4-chloro-5-fluoro-2,3-dihydroisoindol-1-one
CID 130064723
4,5-dimethyl-2,3-dihydroisoindol-1-one
CID 57076044
4-chloro-5-iodo-2,3-dihydroinden-1-one
CID 127255680
4-chloro-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 82597832
4-(4-chlorophenyl)-2,3-dihydroisoindol-1-one
CID 172769018
5-amino-4-chloro-7-iodo-2,3-dihydroisoindol-1-one
CID 68808813
3-chloro-1,2-difluoro-4-methylsulfonylbenzene
CID 140551108
4-(2-methylphenyl)-2,3-dihydroisoindol-1-one
CID 172876033
6-chloro-4-fluoro-2,3-dihydroisoindol-1-one
CID 130064719
4-fluoro-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 130116159
3,12,23,32-tetrazanonacyclo[32.6.6.614,21.05,10.015,20.025,30.035,40.041,46.047,52]dopentaconta-1(40),5,7,9,14(52),15,17,19,21(47),25,27,29,34,36,38,41,43,45,48,50-icosaene-4,11,24,31-tetrone
CID 102364029
4-(1-aminoethyl)-2,3-dihydroisoindol-1-one
CID 84717756

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-iodo-2,3-dihydroisoindol-1-one;4-chloro-5-methylsulfonyl-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-chloro-5-iodo-2,3-dihydroisoindol-1-one;4-chloro-5-methylsulfonyl-2,3-dihydroisoindol-1-one (CID 158755920) is 4-chloro-5-iodo-2,3-dihydroisoindol-1-one;4-chloro-5-methylsulfonyl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-chloro-5-iodo-2,3-dihydroisoindol-1-one;4-chloro-5-methylsulfonyl-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-chloro-5-iodo-2,3-dihydroisoindol-1-one;4-chloro-5-methylsulfonyl-2,3-dihydroisoindol-1-one is CS(=O)(=O)c1ccc2c(c1Cl)CNC2=O.O=C1NCc2c1ccc(I)c2Cl.
What is the InChIKey of 4-chloro-5-iodo-2,3-dihydroisoindol-1-one;4-chloro-5-methylsulfonyl-2,3-dihydroisoindol-1-one?
The InChIKey is IOBQPETZWFKFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3S.C8H5ClINO/c1-15(13,14)7-3-2-5-6(8(7)10)4-11-9(5)12;9-7-5-3-11-8(12)4(5)1-2-6(7)10/h2-3H,4H2,1H3,(H,11,12);1-2H,3H2,(H,11,12).
What are the key properties of 4-chloro-5-iodo-2,3-dihydroisoindol-1-one;4-chloro-5-methylsulfonyl-2,3-dihydroisoindol-1-one?
4-chloro-5-iodo-2,3-dihydroisoindol-1-one;4-chloro-5-methylsulfonyl-2,3-dihydroisoindol-1-one has a molecular weight of 539.18 g/mol, XLogP of 3.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-2,3-dihydroisoindol-1-one;4-chloro-5-methylsulfonyl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 158755920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).