CAS RN: 2044702-83-0
tert-Butyl (4-(4-bromophenylsulfonamido)-4-oxobutyl)carbamate
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.20260527 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2044702-83-0
- Purity/Analytical Methods: >99.0%
2044702-83-0 / tert-butyl N-[4-[(4-bromophenyl)sulfonylamino]-4-oxobutyl]carbamate
Basic Information
CAS
2044702-83-0
Multi CAS
No
Molecular Formula
C15H21BrN2O5S
Molecular Weight
421.300000
Exact Mass
420.035460
SMILES
CC(C)(C)OC(=O)NCCCC(=O)NS(=O)(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C15H21BrN2O5S/c1-15(2,3)23-14(20)17-10-4-5-13(19)18-24(21,22)12-8-6-11(16)7-9-12/h6-9H,4-5,10H2,1-3H3,(H,17,20)(H,18,19)
InChIKey
CEBNUHFDRRAXMB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
92.94
TPSA
101.57
LogP / Solubility
WLOGP
2.56
MLOGP
2.28
XLogP3
2.4
Consensus LogP
2.41
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.24
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-3.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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