![CAS 874622-79-4 4-[(methylamino)carbonyl]benzenesulfonyl chloride(SALTDATA: FREE) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/874622-79-4.gif)
CAS RN: 874622-79-4
4-[(methylamino)carbonyl]benzenesulfonyl chloride(SALTDATA: FREE)
- Product code: SSC-197451
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
874622-79-4 / 4-(methylcarbamoyl)benzenesulfonyl chloride
Basic Information
CAS
874622-79-4
Multi CAS
No
Molecular Formula
C8H8CLNO3S
Molecular Weight
233.670000
Exact Mass
232.991342
InChI
InChI=1S/C8H8ClNO3S/c1-10-8(11)6-2-4-7(5-3-6)14(9,12)13/h2-5H,1H3,(H,10,11)
InChIKey
BNMWGTKOMIXMRX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.87
TPSA
63.24
LogP / Solubility
WLOGP
0.97
MLOGP
0.86
XLogP3
1.1
Consensus LogP
0.98
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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