N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide

C11H17N3O4S — CID 63731169

IUPACN-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCCC(N)CNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O4S/c1-3-9(12)7-13-19(17,18)10-5-4-8(2)11(6-10)14(15)16/h4-6,9,13H,3,7,12H2,1-2H3
InChIKeyXUYIIHAFXVHSDU-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.92
Rot. Bonds6

About N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide

N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 63731169) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide
PubChem CID63731169
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC NameN-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCCC(N)CNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O4S/c1-3-9(12)7-13-19(17,18)10-5-4-8(2)11(6-10)14(15)16/h4-6,9,13H,3,7,12H2,1-2H3
InChIKeyXUYIIHAFXVHSDU-UHFFFAOYSA-N
XLogP0.92
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.92
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'}

Analyze N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 66107138
N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119988333
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616455
2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 17052312
N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 104873342
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
N-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 61124056
N-(2-aminobutyl)-4-methyl-3-nitrobenzamide
CID 55230873

Frequently Asked Questions

What is the IUPAC name of N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide (CID 63731169) is N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide is CCC(N)CNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is XUYIIHAFXVHSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-3-9(12)7-13-19(17,18)10-5-4-8(2)11(6-10)14(15)16/h4-6,9,13H,3,7,12H2,1-2H3.
What are the key properties of N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide?
N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 63731169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).