N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide

C13H21N3O4S — CID 63887807

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide
SMILESCCC(CC)(CN)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H21N3O4S/c1-4-13(5-2,9-14)15-21(19,20)12-7-6-11(16(17)18)8-10(12)3/h6-8,15H,4-5,9,14H2,1-3H3
InChIKeyRXYWMNDMBQCTOM-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.70
Rot. Bonds7

About N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide

N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide (PubChem CID 63887807) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide
PubChem CID63887807
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide
SMILESCCC(CC)(CN)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H21N3O4S/c1-4-13(5-2,9-14)15-21(19,20)12-7-6-11(16(17)18)8-10(12)3/h6-8,15H,4-5,9,14H2,1-3H3
InChIKeyRXYWMNDMBQCTOM-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
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-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-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-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 107866679
N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide
CID 63194182
2-amino-N-(3-ethylpentan-3-yl)-4-nitrobenzenesulfonamide
CID 65042718
N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride
CID 119981158
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide
CID 62519819
N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide
CID 115752420
N-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119981515
N-[3-(aminomethyl)pentan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 61124942
2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide
CID 47295985
N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide
CID 63888396
N-hexyl-2-methyl-4-nitrobenzenesulfonamide
CID 37477665

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide (CID 63887807) is N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide is CCC(CC)(CN)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide?
The InChIKey is RXYWMNDMBQCTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-4-13(5-2,9-14)15-21(19,20)12-7-6-11(16(17)18)8-10(12)3/h6-8,15H,4-5,9,14H2,1-3H3.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide?
N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide has a molecular weight of 315.39 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 63887807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).