CAS RN: 89840-72-2
N-BUTYL 3-NITROBENZENESULFONAMIDE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260118 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS89840-72-2
- Purity/Analytical Methods: >99.0%
89840-72-2 / N-butyl-3-nitrobenzenesulfonamide
Basic Information
CAS
89840-72-2
Multi CAS
No
Molecular Formula
C10H14N2O4S
Molecular Weight
258.300000
Exact Mass
258.067428
InChI
InChI=1S/C10H14N2O4S/c1-2-3-7-11-17(15,16)10-6-4-5-9(8-10)12(13)14/h4-6,8,11H,2-3,7H2,1H3
InChIKey
OZIMAACTQKBWTF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.19
TPSA
89.31
LogP / Solubility
WLOGP
1.67
MLOGP
1.48
XLogP3
1.5
Consensus LogP
1.55
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.11
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
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