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CAS 1195768-20-7

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Also known as: 1195768-20-7, N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide, N-{3-[(2-chloro-4-pyrimidinyl)acetyl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide, N-(3-((2-chloro-4-pyrimidinyl)acetyl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide, Schembl1127143, Dtxsid101126935

Molecular Formula

C₁₈H₁₁ClF₃N₃O₃S

Molecular Weight

441.8 g/mol

InChI Key

JENXIOQPSJSXEN-UHFFFAOYSA-N

1 2D Structure

CAS 1195768-20-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

2.1.2 InChI

InChI=1S/C18H11ClF3N3O3S/c19-18-23-8-7-10(24-18)9-15(26)11-3-1-6-14(16(11)22)25-29(27,28)17-12(20)4-2-5-13(17)21/h1-8,25H,9H2

2.1.3 InChI Key

JENXIOQPSJSXEN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C(=C1)NS(=O)(=O)C2=C(C=CC=C2F)F)F)C(=O)CC3=NC(=NC=C3)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1195768-20-7

2. N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

3. N-{3-[(2-chloro-4-pyrimidinyl)acetyl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide

4. N-(3-((2-chloro-4-pyrimidinyl)acetyl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide

5. Schembl1127143

6. Dtxsid101126935

7. Amy30055

8. Mfcd18447699

9. Zinc95912912

10. Sb60455

11. F12002

12. A907526

13. N-[3-[2-(2-chloro-4-pyrimidinyl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₁ClF₃N₃O₃S
Molecular Weight	441.8 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	441.0161746 g/mol
Monoisotopic Mass	441.0161746 g/mol
Topological Polar Surface Area	97.4 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	671
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1