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CAS 1709-54-2 4-AMINO-N-BENZYL-BENZENESULFONAMIDE molecular structure lightbox
CAS RN: 1709-54-2

4-AMINO-N-BENZYL-BENZENESULFONAMIDE

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  • Product code: starshine_CAS1709-54-2
  • Purity/Analytical Methods: >99.0%
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1709-54-2 / 4-amino-N-benzylbenzenesulfonamide

Standard CAS: 1709-54-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1709-54-2
Multi CAS
No
Molecular Formula
C13H14N2O2S
Molecular Weight
262.330000
Exact Mass
262.077599
SMILES
C1=CC=C(C=C1)CNS(=O)(=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C13H14N2O2S/c14-12-6-8-13(9-7-12)18(16,17)15-10-11-4-2-1-3-5-11/h1-9,15H,10,14H2
InChIKey
ZHKXBELKPQXYEH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.32
TPSA
72.19

LogP / Solubility

WLOGP
1.75
MLOGP
1.55
XLogP3
1.7
Consensus LogP
1.67
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.3
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08

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
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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