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CAS 1396165-17-5 bis4-[bis(4-tert-butylphenyl)amine]phenyl sulfone molecular structure lightbox
CAS RN: 1396165-17-5

bis4-[bis(4-tert-butylphenyl)amine]phenyl sulfone

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Batchno.20250710 1g Out of stock 5-7 business days Inquiry
  • Product code: LINB887097
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1396165-17-5 / 4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfonylphenyl]-N-(4-tert-butylphenyl)aniline

Standard CAS: 1396165-17-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1396165-17-5
Multi CAS
No
Molecular Formula
C52H60N2O2S
Molecular Weight
777.100000
Exact Mass
776.437550
SMILES
CC(C)(C)C1=CC=C(C=C1)N(C2=CC=C(C=C2)C(C)(C)C)C3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)N(C5=CC=C(C=C5)C(C)(C)C)C6=CC=C(C=C6)C(C)(C)C
InChI
InChI=1S/C52H60N2O2S/c1-49(2,3)37-13-21-41(22-14-37)53(42-23-15-38(16-24-42)50(4,5)6)45-29-33-47(34-30-45)57(55,56)48-35-31-46(32-36-48)54(43-25-17-39(18-26-43)51(7,8)9)44-27-19-40(20-28-44)52(10,11)12/h13-36H,1-12H3
InChIKey
KLVFTGCIKWMZLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
36
Fraction Csp3
0.31
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
242.5
TPSA
40.62

LogP / Solubility

WLOGP
14.65
MLOGP
12.96
XLogP3
15.9
Consensus LogP
14.5
Log S (ESOL)
-13.83
Class (ESOL)
Insoluble
Log S (Ali)
-16.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.83
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.94

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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