CAS RN: 1110873-99-8
RU-301
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- Product code: starshine_CAS1110873-99-8
- Purity/Analytical Methods: >99.0%
1110873-99-8 / 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
2-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}-N-(2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethyl)benzamide | 2-(((3-methyl-1,2-oxazol-5-yl)methyl)sulfanyl)-N-(2-((2-nitro-4-(trifluoromethyl)phenyl)amino)ethyl)benzamide | RefChem:446818
Basic Information
CAS
1110873-99-8
Multi CAS
Yes
Molecular Formula
C21H19F3N4O4S
Molecular Weight
480.500000
Exact Mass
480.107911
SMILES
CC1=NOC(=C1)CSC2=CC=CC=C2C(=O)NCCNC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C21H19F3N4O4S/c1-13-10-15(32-27-13)12-33-19-5-3-2-4-16(19)20(29)26-9-8-25-17-7-6-14(21(22,23)24)11-18(17)28(30)31/h2-7,10-11,25H,8-9,12H2,1H3,(H,26,29)
InChIKey
BPHPWPNHNGXNPR-UHFFFAOYSA-N
Synonyms
2-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}-N-(2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethyl)benzamide
2-(((3-methyl-1,2-oxazol-5-yl)methyl)sulfanyl)-N-(2-((2-nitro-4-(trifluoromethyl)phenyl)amino)ethyl)benzamide
RefChem:446818
996-278-4
RU-301
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
17
Fraction Csp3
0.24
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
2
Molar refractivity
116.16
TPSA
110.3
LogP / Solubility
WLOGP
5.04
MLOGP
4.47
XLogP3
5
Consensus LogP
4.84
Log S (ESOL)
-5.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.05
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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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![CAS 1111088-89-1 (3beta,25R)-14-Hydroxyspirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-[beta-D-xylopyranosyl-(1-4)]-beta-D-glucopyranoside molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1111088-89-1.gif)
