3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide

C12H19N3O4S — CID 115993546

IUPAC3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(CC(C)(C)C)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-12(2,3)8-14(4)20(18,19)10-7-5-6-9(13)11(10)15(16)17/h5-7H,8,13H2,1-4H3
InChIKeyOKRCSEDWAUNBQH-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.84
Rot. Bonds4

About 3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide

3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 115993546) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide
PubChem CID115993546
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(CC(C)(C)C)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-12(2,3)8-14(4)20(18,19)10-7-5-6-9(13)11(10)15(16)17/h5-7H,8,13H2,1-4H3
InChIKeyOKRCSEDWAUNBQH-UHFFFAOYSA-N
XLogP1.84
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 112675324
3-amino-N-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide
CID 112675350
3-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 112675251
3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993611
3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115589530
3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993477
3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide
CID 112675309
3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide
CID 112675326
3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115993796
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 115993732
potassium 3-amino-2-nitrobenzenesulfonate
CID 101305376
3-amino-2-nitrobenzenesulfonic acid
CID 22146051

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide (CID 115993546) is 3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide is CN(CC(C)(C)C)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is OKRCSEDWAUNBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-12(2,3)8-14(4)20(18,19)10-7-5-6-9(13)11(10)15(16)17/h5-7H,8,13H2,1-4H3.
What are the key properties of 3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide?
3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115993546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).