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CAS 114500-32-2 4-Methyl-3-(4-Morpholinosulfonyl)aniline molecular structure lightbox
CAS RN: 114500-32-2

4-Methyl-3-(4-Morpholinosulfonyl)aniline

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260608 250mg / 1g / 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS114500-32-2
  • Purity/Analytical Methods: >99.0%
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114500-32-2 / 4-methyl-3-morpholin-4-ylsulfonylaniline

4-methyl-3-(morpholine-4-sulfonyl)aniline | RefChem:525213 | 847-500-2

Standard CAS: 114500-32-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114500-32-2
Multi CAS
No
Molecular Formula
C11H16N2O3S
Molecular Weight
256.320000
Exact Mass
256.088164
SMILES
CC1=C(C=C(C=C1)N)S(=O)(=O)N2CCOCC2
InChI
InChI=1S/C11H16N2O3S/c1-9-2-3-10(12)8-11(9)17(14,15)13-4-6-16-7-5-13/h2-3,8H,4-7,12H2,1H3
InChIKey
ZDEUKHHQBDSQPP-UHFFFAOYSA-N
Synonyms
4-methyl-3-(morpholine-4-sulfonyl)aniline RefChem:525213 847-500-2 4-Methyl-3-(morpholine-4-sulfonyl)-phenylamine 4-Methyl-3-(4-morpholinosulfonyl)aniline

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.17
TPSA
72.63

LogP / Solubility

WLOGP
0.6
MLOGP
0.53
XLogP3
0.4
Consensus LogP
0.51
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.06
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)
-3.86

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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