(Rac) -Reparixin

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CAS Number

957407-64-6

Purity

98%

Smiles

CS(=O)(NC(C(C)C1=CC=C(CC(C)C)C=C1)=O)=O

Chemical Information

2-(4-isobutylphenyl)-N-(methylsulfonyl)propanamide

CAS Number	957407-64-6
PubChem CID	6433115
IUPAC Name	2-[4-(2-methylpropyl)phenyl]-N-methylsulfonylpropanamide
Molecular Formula	C14H21NO3S
Molecular Weight	283.39
XLogP	2.9
Topological Polar Surface Area	71.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	19
Formal Charge	0
Complexity	389

SMILES

CC(C)CC1=CC=C(C=C1)C(C)C(=O)NS(=O)(=O)C

InChI

InChI=1S/C14H21NO3S/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-19(4,17)18/h5-8,10-11H,9H2,1-4H3,(H,15,16)

InChIKey

KQDRVXQXKZXMHP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 957407-64-6

CID: 6433115

Formula: C14H21NO3S

MW: 283.39

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	283.39
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	283.12421471
Monoisotopic Mass	283.12421471
Topological Polar Surface Area	71.6 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	389
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
Compound Is Canonicalized	Yes