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CAS 1360614-48-7 Necrosulfonamide molecular structure lightbox
CAS RN: 1360614-48-7

Necrosulfonamide

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7 package records6 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250519 100mg In stock Shanghai Inquiry
Batchno.20260506 1g Out of stock Inquiry
Batchno.20260630 1mg In stock Shanghai Inquiry
Batchno.20251202 250mg In stock Shanghai Inquiry
Batchno.20260216 50mg In stock Shanghai, Chengdu Inquiry
Batchno.20250305 5mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251119 5mg / 25mg / 100mg Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: ICTN1201
  • Purity/Analytical Methods: >95.0%(HPLC)
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1360614-48-7 / (E)-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide

Standard CAS: 1360614-48-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1360614-48-7
Multi CAS
No
Molecular Formula
C18H15N5O6S2
Molecular Weight
461.500000
Exact Mass
461.046376
SMILES
COC1=NC=CN=C1NS(=O)(=O)C2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C18H15N5O6S2/c1-29-18-17(19-10-11-20-18)22-31(27,28)14-6-2-12(3-7-14)21-15(24)8-4-13-5-9-16(30-13)23(25)26/h2-11H,1H3,(H,19,22)(H,21,24)/b8-4+
InChIKey
FNPPHVLYVGMZMZ-XBXARRHUSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
2
Molar refractivity
114.47
TPSA
153.42

LogP / Solubility

WLOGP
2.91
MLOGP
2.59
XLogP3
2.5
Consensus LogP
2.67
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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