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CAS 404010-35-1 N-[3-Amino-2-methoxy-5-(2-methyl-2-propanyl)phenyl]methanesulfonamide molecular structure lightbox
CAS RN: 404010-35-1

N-[3-Amino-2-methoxy-5-(2-methyl-2-propanyl)phenyl]methanesulfonamide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250508 250mg Out of stock 15 business days Inquiry
  • Product code: LINN929465
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404010-35-1 / N-(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonamide

Standard CAS: 404010-35-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
404010-35-1
Multi CAS
No
Molecular Formula
C12H20N2O3S
Molecular Weight
272.370000
Exact Mass
272.119464
InChI
InChI=1S/C12H20N2O3S/c1-12(2,3)8-6-9(13)11(17-4)10(7-8)14-18(5,15)16/h6-7,14H,13H2,1-5H3
InChIKey
XNPVTUDLRVNVLW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
74.57
TPSA
81.42

LogP / Solubility

WLOGP
1.95
MLOGP
1.72
XLogP3
1.8
Consensus LogP
1.82
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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