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BRD-8899

CAT: 0013-GTR19187192-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19187192-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BRD-8899
CAS Number
1404437-50-8
Field of Research
Protein Biochemistry
Smiles
S (N[C@@H]1C[C@@H] (CNC (C) =O) NC1) (=O) (=O) C=2C3=C (C=CC2) C=NC=C3C
Molecular Formula
C17H22N4O3S
Molecular Weight
362.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-[[(2S,4R)-4-[(4-methyl-5-isoquinolinyl)sulfonylamino]-2-pyrrolidinyl]methyl]acetamide

N-[[(2S,4R)-4-[(4-methyl-5-isoquinolinyl)sulfonylamino]-2-pyrrolidinyl]methyl]acetamide is a member of isoquinolines.

CAS Number1404437-50-8
PubChem CID53245473
IUPAC NameN-[[(2S,4R)-4-[(4-methylisoquinolin-5-yl)sulfonylamino]pyrrolidin-2-yl]methyl]acetamide
Molecular FormulaC17H22N4O3S
Molecular Weight362.4
XLogP0.6
Topological Polar Surface Area109
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity577
SMILES
CC1=CN=CC2=C1C(=CC=C2)S(=O)(=O)N[C@@H]3C[C@H](NC3)CNC(=O)C
InChI
InChI=1S/C17H22N4O3S/c1-11-7-18-8-13-4-3-5-16(17(11)13)25(23,24)21-15-6-14(20-10-15)9-19-12(2)22/h3-5,7-8,14-15,20-21H,6,9-10H2,1-2H3,(H,19,22)/t14-,15+/m0/s1
InChIKey
KAAADIFKRHNJHA-LSDHHAIUSA-N
Chemical Structure
2D Structure
2D structure of N-[[(2S,4R)-4-[(4-methyl-5-isoquinolinyl)sulfonylamino]-2-pyrrolidinyl]methyl]acetamide
CAS: 1404437-50-8
CID: 53245473
Formula: C17H22N4O3S
MW: 362.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight362.4
XLogP30.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass362.14126175
Monoisotopic Mass362.14126175
Topological Polar Surface Area109 Ų
Heavy Atom Count25
Formal Charge0
Complexity577
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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