N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitrobenzenesulfonamide

C13H21N3O4S — CID 86814096

IUPACN-(1-amino-2,4-dimethylpentan-2-yl)-4-nitrobenzenesulfonamide
SMILESCC(C)CC(C)(CN)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H21N3O4S/c1-10(2)8-13(3,9-14)15-21(19,20)12-6-4-11(5-7-12)16(17)18/h4-7,10,15H,8-9,14H2,1-3H3
InChIKeyGFLXPSWZBYTIRK-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.64
Rot. Bonds7

About N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitrobenzenesulfonamide

N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitrobenzenesulfonamide (PubChem CID 86814096) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-amino-2,4-dimethylpentan-2-yl)-4-nitrobenzenesulfonamide
PubChem CID86814096
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC NameN-(1-amino-2,4-dimethylpentan-2-yl)-4-nitrobenzenesulfonamide
SMILESCC(C)CC(C)(CN)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H21N3O4S/c1-10(2)8-13(3,9-14)15-21(19,20)12-6-4-11(5-7-12)16(17)18/h4-7,10,15H,8-9,14H2,1-3H3
InChIKeyGFLXPSWZBYTIRK-UHFFFAOYSA-N
XLogP1.64
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.64
H-Bond Donors ≤ 52
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-(1-amino-2,4-dimethylpentan-2-yl)-2-methoxy-5-nitrobenzenesulfonamide
CID 119985029
N-(1-amino-2,4-dimethylpentan-2-yl)benzenesulfonamide;hydrochloride
CID 84591010
N-(1-amino-2,4-dimethylpentan-2-yl)-4-methoxybenzenesulfonamide
CID 115309909
N-(1-amino-2,4-dimethylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 119985363
N-(5-amino-2-methylpentan-2-yl)-4-nitrobenzenesulfonamide
CID 165494017
3-N-(1-amino-2,4-dimethylpentan-2-yl)benzene-1,3-disulfonamide;hydrochloride
CID 119985204
N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 119985221
5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzamide
CID 119985275
3-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzamide
CID 119984985
N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide
CID 61127910
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
methyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzoate;hydrochloride
CID 119985415

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitrobenzenesulfonamide (CID 86814096) is N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitrobenzenesulfonamide is CC(C)CC(C)(CN)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitrobenzenesulfonamide?
The InChIKey is GFLXPSWZBYTIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-10(2)8-13(3,9-14)15-21(19,20)12-6-4-11(5-7-12)16(17)18/h4-7,10,15H,8-9,14H2,1-3H3.
What are the key properties of N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitrobenzenesulfonamide?
N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitrobenzenesulfonamide has a molecular weight of 315.39 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 86814096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).