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CAS 198572-71-3 N-(tert-Butoxycarbonyl)-2-nitrobenzenesulfonamide molecular structure lightbox
CAS RN: 198572-71-3

N-(tert-Butoxycarbonyl)-2-nitrobenzenesulfonamide

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250528 200mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-093579
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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: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 198572-71-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Shenzhen Inquiry

198572-71-3 / tert-butyl N-(2-nitrophenyl)sulfonylcarbamate

Standard CAS: 198572-71-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
198572-71-3
Multi CAS
No
Molecular Formula
C11H14N2O6S
Molecular Weight
302.310000
Exact Mass
302.057257
SMILES
CC(C)(C)OC(=O)NS(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C11H14N2O6S/c1-11(2,3)19-10(14)12-20(17,18)9-7-5-4-6-8(9)13(15)16/h4-7H,1-3H3,(H,12,14)
InChIKey
WAYBGHIVTXTUCZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
69.65
TPSA
115.61

LogP / Solubility

WLOGP
1.81
MLOGP
1.6
XLogP3
2.1
Consensus LogP
1.84
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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)
-3.28

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

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