N-(5-amino-2-methylpentan-2-yl)-4-nitrobenzenesulfonamide

C12H19N3O4S — CID 165494017

IUPACN-(5-amino-2-methylpentan-2-yl)-4-nitrobenzenesulfonamide
SMILESCC(C)(CCCN)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H19N3O4S/c1-12(2,8-3-9-13)14-20(18,19)11-6-4-10(5-7-11)15(16)17/h4-7,14H,3,8-9,13H2,1-2H3
InChIKeyWKNBGTQAOHMGBD-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.39
Rot. Bonds7

About N-(5-amino-2-methylpentan-2-yl)-4-nitrobenzenesulfonamide

N-(5-amino-2-methylpentan-2-yl)-4-nitrobenzenesulfonamide (PubChem CID 165494017) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-(5-amino-2-methylpentan-2-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-amino-2-methylpentan-2-yl)-4-nitrobenzenesulfonamide
PubChem CID165494017
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN-(5-amino-2-methylpentan-2-yl)-4-nitrobenzenesulfonamide
SMILESCC(C)(CCCN)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H19N3O4S/c1-12(2,8-3-9-13)14-20(18,19)11-6-4-10(5-7-11)15(16)17/h4-7,14H,3,8-9,13H2,1-2H3
InChIKeyWKNBGTQAOHMGBD-UHFFFAOYSA-N
XLogP1.39
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.39
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)-4-nitrobenzenesulfonamide
CID 86814096
N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide
CID 61127910
N-[2-methyl-1-(4-nitrophenoxy)propan-2-yl]benzenesulfonamide
CID 21178376
N-(2-amino-2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 119988012
N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide
CID 63194182
3-methyl-3-(4-nitrophenyl)butan-1-amine
CID 67545065
N-(3-ethylpent-1-yn-3-yl)-4-nitrobenzenesulfonamide
CID 19684129
N-(1-amino-2-methylpropan-2-yl)-4-methylbenzenesulfonamide;hydrochloride
CID 119975374
N-(1-amino-2-methylpropan-2-yl)-4-cyanobenzenesulfonamide
CID 55161784
4-methyl-N-(2-methylheptan-2-yl)benzenesulfonamide
CID 86230028
N-(2-hydroxy-2-methylpropyl)-4-nitrobenzenesulfonamide
CID 65113024
N-[2-(4-bromophenyl)propan-2-yl]-4-nitrobenzenesulfonamide
CID 39703771

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methylpentan-2-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(5-amino-2-methylpentan-2-yl)-4-nitrobenzenesulfonamide (CID 165494017) is N-(5-amino-2-methylpentan-2-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(5-amino-2-methylpentan-2-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(5-amino-2-methylpentan-2-yl)-4-nitrobenzenesulfonamide is CC(C)(CCCN)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(5-amino-2-methylpentan-2-yl)-4-nitrobenzenesulfonamide?
The InChIKey is WKNBGTQAOHMGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-12(2,8-3-9-13)14-20(18,19)11-6-4-10(5-7-11)15(16)17/h4-7,14H,3,8-9,13H2,1-2H3.
What are the key properties of N-(5-amino-2-methylpentan-2-yl)-4-nitrobenzenesulfonamide?
N-(5-amino-2-methylpentan-2-yl)-4-nitrobenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-methylpentan-2-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 165494017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).