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CAS 1360828-80-3
PharmaCompass
CAS 1360828-80-3
Also known as: Schembl16819019, (1r,2r)-1-amino-2-(difluoromethyl)-n-(1-methylcyclopropylsulfonyl)cyclopropanecarboxamide hydrochloride, 1360828-80-3
Molecular Formula
C9H15ClF2N2O3S
Molecular Weight
304.737  g/mol
InChI Key
UZYZCUJUQSFVGK-XEDRIYAZSA-N

1 2D Structure

CAS 1360828-80-3

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. Schembl16819019

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

3. 1360828-80-3

2.3 Create Date
2016-02-23
3 Chemical and Physical Properties
Molecular Weight 304.737 g/mol
Molecular Formula C9H15ClF2N2O3S
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass304.046 g/mol
Monoisotopic Mass304.046 g/mol
Topological Polar Surface Area97.6 A^2
Heavy Atom Count18
Formal Charge0
Complexity455
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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