CAS RN: 6319-45-5
N1-METHYL-4-NITROBENZENE-1-SULFONAMIDE
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS6319-45-5
- Purity/Analytical Methods: >99.0%
6319-45-5 / N-methyl-4-nitrobenzenesulfonamide
Basic Information
CAS
6319-45-5
Multi CAS
Yes
Molecular Formula
C7H8N2O4S
Molecular Weight
216.220000
Exact Mass
216.020478
InChI
InChI=1S/C7H8N2O4S/c1-8-14(12,13)7-4-2-6(3-5-7)9(10)11/h2-5,8H,1H3
InChIKey
IHIJFQRUYCEKCZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.34
TPSA
89.31
LogP / Solubility
WLOGP
0.5
MLOGP
0.44
XLogP3
1.1
Consensus LogP
0.68
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 6320-14-5 2-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)prop-1-enyl]-1,3,3-trimethyl-3H-indolium chloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/6320-14-5.gif)
