CAS 82875-49-8

1 2D Structure

CAS 82875-49-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-5-(3-oxo-1,2-dihydroisoindol-1-yl)benzenesulfonamide

2.1.2 InChI

InChI=1S/C14H11ClN2O3S/c15-11-6-5-8(7-12(11)21(16,19)20)13-9-3-1-2-4-10(9)14(18)17-13/h1-7,13H,(H,17,18)(H2,16,19,20)

2.1.3 InChI Key

NPCMXXHTULKTQS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C(NC2=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N

2.2 Other Identifiers

2.2.1 UNII

R8K7X3N4EV

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 82875-49-8

2. Chlorthalidone Impurity E

3. R8k7x3n4ev

4. 3-(3-sulfamyl-4-chlorophenyl)phthalimidine

5. Benzenesulfonamide, 2-chloro-5-(2,3-dihydro-3-oxo-1h-isoindol-1-yl)-

6. 2-chloro-5-(3-oxoisoindolin-1-yl)benzenesulfonamide

7. Unii-r8k7x3n4ev

8. Chlortalidone Impurity E [ep]

9. Dtxsid401167493

10. Chlortalidone Impurity E [ep Impurity]

11. 2-chloro-5-(3-oxo-1,2-dihydroisoindol-1-yl)benzenesulfonamide

12. 2-chloro-5-(2,3-dihydro-3-oxo-1h-isoindol-1-yl)benzenesulfonamide

13. Chlorthalidone Deshydroxy Impurity; 2-chloro-5-(3-oxo-1-isoindolinyl)benzenesulfonamide

2.4 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₁ClN₂O₃S
Molecular Weight	322.8 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	322.0178911 g/mol
Monoisotopic Mass	322.0178911 g/mol
Topological Polar Surface Area	97.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	519
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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