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CAS 13744-68-8 6-SULFANILAMIDOINDAZOLE molecular structure lightbox
CAS RN: 13744-68-8

6-SULFANILAMIDOINDAZOLE

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  • Product code: starshine_CAS13744-68-8
  • Purity/Analytical Methods: >99.0%
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13744-68-8 / 4-amino-N-(1H-indazol-6-yl)benzenesulfonamide

Standard CAS: 13744-68-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13744-68-8
Multi CAS
No
Molecular Formula
C13H12N4O2S
Molecular Weight
288.330000
Exact Mass
288.068097
SMILES
C1=CC(=CC=C1N)S(=O)(=O)NC2=CC3=C(C=C2)C=NN3
InChI
InChI=1S/C13H12N4O2S/c14-10-2-5-12(6-3-10)20(18,19)17-11-4-1-9-8-15-16-13(9)7-11/h1-8,17H,14H2,(H,15,16)
InChIKey
RLNLIVBLEZDLMZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
15
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
77.76
TPSA
100.87

LogP / Solubility

WLOGP
1.95
MLOGP
1.72
XLogP3
2.1
Consensus LogP
1.92
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
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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