CAS RN: 108409-83-2
FH 535
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6 package records6 with current stock2 grade groups
- Product code: starshine_CAS108409-83-2
- Purity/Analytical Methods: >99.0%
108409-83-2 / 2,5-dichloro-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
FH535 | DTXSID60392716 | RefChem:140372
Basic Information
CAS
108409-83-2
Multi CAS
Yes
Molecular Formula
C13H10Cl2N2O4S
Molecular Weight
361.200000
Exact Mass
359.973833
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])NS(=O)(=O)C2=C(C=CC(=C2)Cl)Cl
InChI
InChI=1S/C13H10Cl2N2O4S/c1-8-6-10(17(18)19)3-5-12(8)16-22(20,21)13-7-9(14)2-4-11(13)15/h2-7,16H,1H3
InChIKey
AXNUEXXEQGQWPA-UHFFFAOYSA-N
Synonyms
FH535
DTXSID60392716
RefChem:140372
DTXCID70343577
2,5-dichloro-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.1
TPSA
89.31
LogP / Solubility
WLOGP
4.01
MLOGP
3.55
XLogP3
3.9
Consensus LogP
3.82
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.82
Class (SILICOS-IT)
Slightly soluble
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)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501
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