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CAS 176447-94-2 N-(4-(2-((4-(Methylsulfonamido)phenethyl)amino)ethoxy)phenyl)methanesulfonamide molecular structure lightbox
CAS RN: 176447-94-2

N-(4-(2-((4-(Methylsulfonamido)phenethyl)amino)ethoxy)phenyl)methanesulfonamide

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6 package records6 with current stock1 grade group
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Batchno.20250817 100mg In stock Shanghai Inquiry
Batchno.20250715 10mg In stock Shanghai Inquiry
Batchno.20251229 250mg In stock Shanghai Inquiry
Batchno.20250115 25mg In stock Shanghai Inquiry
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  • Product code: LINN898728
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176447-94-2 / N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide

Standard CAS: 176447-94-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
176447-94-2
Multi CAS
No
Molecular Formula
C18H25N3O5S2
Molecular Weight
427.500000
Exact Mass
427.123563
SMILES
CS(=O)(=O)NC1=CC=C(C=C1)CCNCCOC2=CC=C(C=C2)NS(=O)(=O)C
InChI
InChI=1S/C18H25N3O5S2/c1-27(22,23)20-16-5-3-15(4-6-16)11-12-19-13-14-26-18-9-7-17(8-10-18)21-28(2,24)25/h3-10,19-21H,11-14H2,1-2H3
InChIKey
JITIJIUDNAYXKK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
3
Molar refractivity
111.89
TPSA
113.6

LogP / Solubility

WLOGP
1.64
MLOGP
1.47
XLogP3
1.4
Consensus LogP
1.5
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.16

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501

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