N-(2-methyl-6-nitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine

C14H11N3O4S — CID 71296505

IUPACN-(2-methyl-6-nitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCc1cccc([N+](=O)[O-])c1NC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H11N3O4S/c1-9-5-4-7-11(17(18)19)13(9)15-14-10-6-2-3-8-12(10)22(20,21)16-14/h2-8H,1H3,(H,15,16)
InChIKeySVKNOQMVUOZEHS-UHFFFAOYSA-N
MW317.33 g/mol
LogP2.46
Rot. Bonds2

About N-(2-methyl-6-nitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine

N-(2-methyl-6-nitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 71296505) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is N-(2-methyl-6-nitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(2-methyl-6-nitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID71296505
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC NameN-(2-methyl-6-nitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCc1cccc([N+](=O)[O-])c1NC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H11N3O4S/c1-9-5-4-7-11(17(18)19)13(9)15-14-10-6-2-3-8-12(10)22(20,21)16-14/h2-8H,1H3,(H,15,16)
InChIKeySVKNOQMVUOZEHS-UHFFFAOYSA-N
XLogP2.46
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
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-bromo-2-methyl-6-nitroaniline
CID 140553007
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzenesulfonamide
CID 21230099
1-N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
CID 2290434
5-bromo-3-methyl-N-(2-methyl-6-nitrophenyl)pyrazin-2-amine
CID 170960308
2-methyl-N-(2-methylbut-3-yn-2-yl)-6-nitroaniline
CID 115551470
N-(2-methyl-6-nitrophenyl)benzamide
CID 4188986
N-(2-ethoxyphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 3941145
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 733227
1-(2-methyl-6-nitrophenyl)-3-phenylurea
CID 3703717
4-methyl-N-(2-methyl-6-nitrophenyl)piperazin-1-amine
CID 83026355
N-(2,5-difluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 171344810

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-6-nitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-(2-methyl-6-nitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine (CID 71296505) is N-(2-methyl-6-nitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-(2-methyl-6-nitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-(2-methyl-6-nitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine is Cc1cccc([N+](=O)[O-])c1NC1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-(2-methyl-6-nitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is SVKNOQMVUOZEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c1-9-5-4-7-11(17(18)19)13(9)15-14-10-6-2-3-8-12(10)22(20,21)16-14/h2-8H,1H3,(H,15,16).
What are the key properties of N-(2-methyl-6-nitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
N-(2-methyl-6-nitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 317.33 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-6-nitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 71296505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).