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CAS 1178100-39-4 4-Bromo-N,N-diethyl-3-methylbenzenesulfonamide molecular structure lightbox
CAS RN: 1178100-39-4

4-Bromo-N,N-diethyl-3-methylbenzenesulfonamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250920 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1178100-39-4
  • Purity/Analytical Methods: >99.0%
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1178100-39-4 / 4-bromo-N,N-diethyl-3-methylbenzenesulfonamide

4-Bromo-N,N-diethyl-3-methylbenzenesulfonamide | N,N-Diethyl 4-bromo-3-methylbenzenesulfonamide | MFCD12650342

Standard CAS: 1178100-39-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1178100-39-4
Multi CAS
No
Molecular Formula
C11H16BrNO2S
Molecular Weight
306.220000
Exact Mass
305.008510
SMILES
CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)Br)C
InChI
InChI=1S/C11H16BrNO2S/c1-4-13(5-2)16(14,15)10-6-7-11(12)9(3)8-10/h6-8H,4-5H2,1-3H3
InChIKey
JVXNAGZLBXXGGB-UHFFFAOYSA-N
Synonyms
4-Bromo-N,N-diethyl-3-methylbenzenesulfonamide N,N-Diethyl 4-bromo-3-methylbenzenesulfonamide MFCD12650342 N,N-Diethyl-4-bromo-3-methylbenzenesulfonamide DTXSID40681099

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
68.99
TPSA
37.38

LogP / Solubility

WLOGP
2.79
MLOGP
2.47
XLogP3
2.9
Consensus LogP
2.72
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

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

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