3-morpholin-4-yl-6-nitro-1,2-benzothiazole 1,1-dioxide

C11H11N3O5S — CID 3840991

IUPAC3-morpholin-4-yl-6-nitro-1,2-benzothiazole 1,1-dioxide
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2N1CCOCC1
InChIInChI=1S/C11H11N3O5S/c15-14(16)8-1-2-9-10(7-8)20(17,18)12-11(9)13-3-5-19-6-4-13/h1-2,7H,3-6H2
InChIKeyQCEOIUMRFCGYEJ-UHFFFAOYSA-N
MW297.29 g/mol
LogP0.38
Rot. Bonds1

About 3-morpholin-4-yl-6-nitro-1,2-benzothiazole 1,1-dioxide

3-morpholin-4-yl-6-nitro-1,2-benzothiazole 1,1-dioxide (PubChem CID 3840991) has the molecular formula C11H11N3O5S and a molecular weight of 297.29 g/mol. Its IUPAC name is 3-morpholin-4-yl-6-nitro-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-morpholin-4-yl-6-nitro-1,2-benzothiazole 1,1-dioxide
PubChem CID3840991
Molecular FormulaC11H11N3O5S
Molecular Weight297.29 g/mol
Exact Mass297.04
IUPAC Name3-morpholin-4-yl-6-nitro-1,2-benzothiazole 1,1-dioxide
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2N1CCOCC1
InChIInChI=1S/C11H11N3O5S/c15-14(16)8-1-2-9-10(7-8)20(17,18)12-11(9)13-3-5-19-6-4-13/h1-2,7H,3-6H2
InChIKeyQCEOIUMRFCGYEJ-UHFFFAOYSA-N
XLogP0.38
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 2883177
N-[2-(allyloxy)ethyl]-N-methyl-6-nitro-1,2-benzisothiazol-3-amine 1,1-dioxide
CID 2883377
2-[Methyl(6-nitro-1,1-dioxido-1,2-benzisothiazol-3-yl)amino]ethanol
CID 2883699
4-((2-Methyl-5-nitrophenyl)sulfonyl)morpholine
CID 2877015
6-Nitro-3-piperidylbenzo[d]1,2-thiazole-1,1-dione
CID 4914113
N-Methyl-6-nitro-N-phenyl-1,2-benzisothiazol-3-amine 1,1-dioxide
CID 569720
1-(Methylethyl)-2-(morpholin-4-ylsulfonyl)-4-nitrobenzene
CID 2868093
N-(2-methoxyethyl)-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 135441427
N-[3-(morpholin-4-yl)propyl]-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 135441428
(NE)-4-methyl-N-[morpholin-4-yl-(4-nitrophenyl)methylidene]benzenesulfonamide
CID 135016780
4-(4-Fluoro-2-methyl-5-nitrophenyl)sulfonyl-3-methylmorpholine
CID 80162087
4-(4-Fluoro-2-methyl-5-nitrophenyl)sulfonyl-2-methylmorpholine
CID 80162268

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-6-nitro-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-morpholin-4-yl-6-nitro-1,2-benzothiazole 1,1-dioxide (CID 3840991) is 3-morpholin-4-yl-6-nitro-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-morpholin-4-yl-6-nitro-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-morpholin-4-yl-6-nitro-1,2-benzothiazole 1,1-dioxide is O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2N1CCOCC1.
What is the InChIKey of 3-morpholin-4-yl-6-nitro-1,2-benzothiazole 1,1-dioxide?
The InChIKey is QCEOIUMRFCGYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5S/c15-14(16)8-1-2-9-10(7-8)20(17,18)12-11(9)13-3-5-19-6-4-13/h1-2,7H,3-6H2.
What are the key properties of 3-morpholin-4-yl-6-nitro-1,2-benzothiazole 1,1-dioxide?
3-morpholin-4-yl-6-nitro-1,2-benzothiazole 1,1-dioxide has a molecular weight of 297.29 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-6-nitro-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 3840991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).