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CAS 118159958

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Also known as: 1360828-80-3, (1r,2r)-1-amino-2-(difluoromethyl)-n-(1-methylcyclopropylsulfonyl)cyclopropanecarboxamide hcl, (1r,2r)-1-amino-2-(difluoromethyl)-n-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;hydrochloride, Schembl16819019, Amy25416, Akos037630882

Molecular Formula

C₉H₁₅ClF₂N₂O₃S

Molecular Weight

304.74 g/mol

InChI Key

UZYZCUJUQSFVGK-XEDRIYAZSA-N

1 2D Structure

CAS 118159958

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2R)-1-amino-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;hydrochloride

2.1.2 InChI

InChI=1S/C9H14F2N2O3S.ClH/c1-8(2-3-8)17(15,16)13-7(14)9(12)4-5(9)6(10)11;/h5-6H,2-4,12H2,1H3,(H,13,14);1H/t5-,9+;/m0./s1

2.1.3 InChI Key

UZYZCUJUQSFVGK-XEDRIYAZSA-N

2.1.4 Canonical SMILES

CC1(CC1)S(=O)(=O)NC(=O)C2(CC2C(F)F)N.Cl

2.1.5 Isomeric SMILES

CC1(CC1)S(=O)(=O)NC(=O)[C@]2(C[C@H]2C(F)F)N.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1360828-80-3

2. (1r,2r)-1-amino-2-(difluoromethyl)-n-(1-methylcyclopropylsulfonyl)cyclopropanecarboxamide Hcl

3. (1r,2r)-1-amino-2-(difluoromethyl)-n-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;hydrochloride

4. Schembl16819019

5. Amy25416

6. Akos037630882

7. Ac-30211

8. A924787

9. (1r,2r)-1-amino-2-(difluoromethyl)-n-(1-methylcyclopropylsulfonyl)cyclopropanecarboxamidehcl

10. (1r,2r)-1-amino-2-(difluoromethyl)-n-[(1-methylcyclopropyl)sulfonyl]cyclopropanecarboxamide Hcl

2.3 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₅ClF₂N₂O₃S
Molecular Weight	304.74 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	304.0459975 g/mol
Monoisotopic Mass	304.0459975 g/mol
Topological Polar Surface Area	97.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	455
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2