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CAS 62778-24-9 6-(P-TOLUIDINO)NAPHTHALENE-2-SULFONYL molecular structure lightbox
CAS RN: 62778-24-9

6-(P-TOLUIDINO)NAPHTHALENE-2-SULFONYL

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260301 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS62778-24-9
  • Purity/Analytical Methods: >99.0%
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62778-24-9 / 6-(4-methylanilino)naphthalene-2-sulfonyl chloride

Standard CAS: 62778-24-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
62778-24-9
Multi CAS
Yes
Molecular Formula
C17H14CLNO2S
Molecular Weight
331.800000
Exact Mass
331.043378
InChI
InChI=1S/C17H14ClNO2S/c1-12-2-6-15(7-3-12)19-16-8-4-14-11-17(22(18,20)21)9-5-13(14)10-16/h2-11,19H,1H3
InChIKey
NONZPGMJWHNDKP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
91.45
TPSA
46.17

LogP / Solubility

WLOGP
4.82
MLOGP
4.26
XLogP3
5.1
Consensus LogP
4.73
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.18
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.32

Drug-likeness / Medicinal Chemistry

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

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