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CAS 1293946-38-9 (1S,2S)-N-p-Tosyl-1,2-di(1-naphthyl)ethylenediamine molecular structure lightbox
CAS RN: 1293946-38-9

(1S,2S)-N-p-Tosyl-1,2-di(1-naphthyl)ethylenediamine

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251027 100mg In stock Inquiry
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  • Product code: starshine_CAS1293946-38-9
  • Purity/Analytical Methods: >99.0%
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1293946-38-9 / N-[(1S,2S)-2-amino-1,2-dinaphthalen-1-ylethyl]-4-methylbenzenesulfonamide

Standard CAS: 1293946-38-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1293946-38-9
Multi CAS
No
Molecular Formula
C29H26N2O2S
Molecular Weight
466.600000
Exact Mass
466.171499
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](C2=CC=CC3=CC=CC=C32)[C@H](C4=CC=CC5=CC=CC=C54)N
InChI
InChI=1S/C29H26N2O2S/c1-20-16-18-23(19-17-20)34(32,33)31-29(27-15-7-11-22-9-3-5-13-25(22)27)28(30)26-14-6-10-21-8-2-4-12-24(21)26/h2-19,28-29,31H,30H2,1H3/t28-,29-/m0/s1
InChIKey
GYVYYRQMNGSCRR-VMPREFPWSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
26
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
139.07
TPSA
72.19

LogP / Solubility

WLOGP
6.02
MLOGP
5.33
XLogP3
5.9
Consensus LogP
5.75
Log S (ESOL)
-6.7
Class (ESOL)
Insoluble
Log S (Ali)
-7.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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