CAS 871360-40-6

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-methyl-6-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]methanesulfonamide

2.1.2 InChI

InChI=1S/C14H20N2O3S/c1-9(2)12-8-19-14(15-12)11-7-5-6-10(3)13(11)16-20(4,17)18/h5-7,9,12,16H,8H2,1-4H3/t12-/m0/s1

2.1.3 InChI Key

KCLDECJIUSCXOX-LBPRGKRZSA-N

2.1.4 Canonical SMILES

CC1=C(C(=CC=C1)C2=NC(CO2)C(C)C)NS(=O)(=O)C

2.1.5 Isomeric SMILES

CC1=C(C(=CC=C1)C2=N[C@@H](CO2)C(C)C)NS(=O)(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 871360-40-6

2. N-[2-methyl-6-[(4r)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]methanesulfonamide

3. Schembl16685453

4. Akos037651104

5. Ac-31764

6. Cs-15899

7. Cs-0064215

8. D72130

9. A1-06764

10. Methanesulfonamide,n-[2-[(4r)-4,5-dihydro-4-(1-methylethyl)-2-oxazolyl]-6-methylphenyl]-

11. N-[2-[(4r)-4-isopropyl-2-oxazoline-2-yl]-6-methylphenyl]methanesulfonamide

12. N-{2-methyl-6-[(4r)-4-(propan-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl}methanesulfonamide

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₀N₂O₃S
Molecular Weight	296.39 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	296.11946368 g/mol
Monoisotopic Mass	296.11946368 g/mol
Topological Polar Surface Area	76.1 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	467
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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