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CAS 263389-20-4 2-[ISOCYANO-(TOLUENE-4-SULFONYL)-METHYL]-NAPHTHALENE molecular structure lightbox
CAS RN: 263389-20-4

2-[ISOCYANO-(TOLUENE-4-SULFONYL)-METHYL]-NAPHTHALENE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251030 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS263389-20-4
  • Purity/Analytical Methods: >99.0%
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263389-20-4 / 2-[isocyano-(4-methylphenyl)sulfonylmethyl]naphthalene

Standard CAS: 263389-20-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
263389-20-4
Multi CAS
No
Molecular Formula
C19H15NO2S
Molecular Weight
321.400000
Exact Mass
321.082350
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C(C2=CC3=CC=CC=C3C=C2)[N+]#[C-]
InChI
InChI=1S/C19H15NO2S/c1-14-7-11-18(12-8-14)23(21,22)19(20-2)17-10-9-15-5-3-4-6-16(15)13-17/h3-13,19H,1H3
InChIKey
RHYRPXMKRMBYNK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
91.66
TPSA
38.5

LogP / Solubility

WLOGP
4.54
MLOGP
4.01
XLogP3
4.3
Consensus LogP
4.28
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.88
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.46

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
3

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