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CAS 111248-94-3 5-nitro-1,3-dihydro-2,1-benzisothiazole 2,2-dioxide molecular structure lightbox
CAS RN: 111248-94-3

5-nitro-1,3-dihydro-2,1-benzisothiazole 2,2-dioxide

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  • Product code: starshine_CAS111248-94-3
  • Purity/Analytical Methods: >99.0%
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111248-94-3 / 5-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide

5-Nitro-1,3-dihydrobenzo[c]isothiazole 2,2-dioxide | 5-nitro-1,3-dihydro-2,1-benzisothiazole 2,2-dioxide | 5-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide

Standard CAS: 111248-94-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
111248-94-3
Multi CAS
No
Molecular Formula
C7H6N2O4S
Molecular Weight
214.200000
Exact Mass
214.004828
SMILES
C1C2=C(C=CC(=C2)[N+](=O)[O-])NS1(=O)=O
InChI
InChI=1S/C7H6N2O4S/c10-9(11)6-1-2-7-5(3-6)4-14(12,13)8-7/h1-3,8H,4H2
InChIKey
VPLMOLMXEIOGBP-UHFFFAOYSA-N
Synonyms
5-Nitro-1,3-dihydrobenzo[c]isothiazole 2,2-dioxide 5-nitro-1,3-dihydro-2,1-benzisothiazole 2,2-dioxide 5-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide SCHEMBL6591835 DTXSID20573842

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.34
TPSA
89.31

LogP / Solubility

WLOGP
0.85
MLOGP
0.75
XLogP3
0.3
Consensus LogP
0.63
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
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)
-3.42

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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