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CAS 1286777-82-9 (R)-2-amino-2-(2-fluoro-5-nitrophenyl)-N-methylpropane-1-sulfonamide molecular structure lightbox
CAS RN: 1286777-82-9

(R)-2-amino-2-(2-fluoro-5-nitrophenyl)-N-methylpropane-1-sulfonamide

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Batchno.20250519 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1286777-82-9
  • Purity/Analytical Methods: >99.0%
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1286777-82-9 / (2R)-2-amino-2-(2-fluoro-5-nitrophenyl)-N-methylpropane-1-sulfonamide

Standard CAS: 1286777-82-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1286777-82-9
Multi CAS
No
Molecular Formula
C10H14FN3O4S
Molecular Weight
291.300000
Exact Mass
291.068905
SMILES
C[C@](CS(=O)(=O)NC)(C1=C(C=CC(=C1)[N+](=O)[O-])F)N
InChI
InChI=1S/C10H14FN3O4S/c1-10(12,6-19(17,18)13-2)8-5-7(14(15)16)3-4-9(8)11/h3-5,13H,6,12H2,1-2H3/t10-/m0/s1
InChIKey
XAWFTBLLKNFYHE-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
67.44
TPSA
115.33

LogP / Solubility

WLOGP
0.46
MLOGP
0.41
Consensus LogP
0.29
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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