N,N-diethyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine

C11H13N3O4S — CID 2883177

IUPACN,N-diethyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCCN(CC)C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H13N3O4S/c1-3-13(4-2)11-9-6-5-8(14(15)16)7-10(9)19(17,18)12-11/h5-7H,3-4H2,1-2H3
InChIKeyYPTHWVGBJQUCBJ-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.39
Rot. Bonds3

About N,N-diethyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine

N,N-diethyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 2883177) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is N,N-diethyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN,N-diethyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID2883177
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC NameN,N-diethyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCCN(CC)C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H13N3O4S/c1-3-13(4-2)11-9-6-5-8(14(15)16)7-10(9)19(17,18)12-11/h5-7H,3-4H2,1-2H3
InChIKeyYPTHWVGBJQUCBJ-UHFFFAOYSA-N
XLogP1.39
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,2-trimethyl-5-nitrobenzenesulfonamide
CID 2921148
1-Methyl-2-[(4-methylpiperidyl)sulfonyl]-4-nitrobenzene
CID 3126364
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
6-nitro-1,1-dioxo-N-(3-propan-2-ylphenyl)-1,2-benzothiazol-3-amine
CID 90643930
1-[(2-Methyl-5-nitrobenzene)sulfonyl]pyrrolidine
CID 2956114
N-(3-methylphenyl)-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 610243
6-Nitro-3-(phenylamino)benzo[d]1,2-thiazole-1,1-dione
CID 4645817
3,4-dihydro-2H-pyrimido[1,2-b][1,2]benzothiazol-8-ylazinic acid
CID 118730103
N-(1-ethylpropyl)-6-nitro-1,2-benzisothiazol-3-amine 1,1-dioxide
CID 135433304
N-(2-methylphenyl)-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 4690153
1,2,4-Benzothiadiazepine, 2,5-dihydro-2-methyl-3-(p-nitrophenyl)-, 1,1-dioxide
CID 218276

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N,N-diethyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine (CID 2883177) is N,N-diethyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N,N-diethyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N,N-diethyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine is CCN(CC)C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N,N-diethyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is YPTHWVGBJQUCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-3-13(4-2)11-9-6-5-8(14(15)16)7-10(9)19(17,18)12-11/h5-7H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
N,N-diethyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 283.31 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 2883177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).