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CAS 1077-56-1 N-Ethyl-o-toluenesulfonamide molecular structure lightbox
CAS RN: 1077-56-1

N-Ethyl-o-toluenesulfonamide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250520 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: LINN888107
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1077-56-1 / N-ethyl-2-methylbenzenesulfonamide

N-ETHYL-O-TOLUENESULFONAMIDE | N-Ethyl-2-methylbenzenesulfonamide | Benzenesulfonamide, N-ethyl-2-methyl-

Standard CAS: 1077-56-1 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1077-56-1
Multi CAS
No
Molecular Formula
C9H13NO2S
Molecular Weight
199.270000
Exact Mass
199.066700
SMILES
CCNS(=O)(=O)C1=CC=CC=C1C
InChI
InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3
InChIKey
NATWUQFQFMZVMT-UHFFFAOYSA-N
Synonyms
N-ETHYL-O-TOLUENESULFONAMIDE N-Ethyl-2-methylbenzenesulfonamide Benzenesulfonamide, N-ethyl-2-methyl- N-Ethyltoluene-2-sulphonamide o-Toluenesulfonamide, N-ethyl-

Physical Properties

Density
1.203 at 63.9 °F (NTP, 1992) - Denser than water; will sink
Physical Description
Toluene ethylsulfonamide is a viscous slightly yellow liquid. (NTP, 1992) Liquid
State
Liquid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material in a refrigerator. STORE AWAY FROM SOURCES OF IGNITION. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.04
TPSA
46.17

LogP / Solubility

WLOGP
1.29
MLOGP
1.14
XLogP3
1.6
Consensus LogP
1.34
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant Acute Toxic
Signal
Warning Danger
GHS Hazard Statements
H336 (15.5%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects] H412 (36.2%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H311 (32.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]
Precautionary Statement Codes
P261, P271, P273, P304+P340, P319, P403+P233, P405, and P501 P262, P264, P270, P280, P302+P352, P316, P321, P361+P364, P405, and P501

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