N-[3-(aminomethyl)pentan-3-yl]-3-iodobenzenesulfonamide

C12H19IN2O2S — CID 119981566

IUPACN-[3-(aminomethyl)pentan-3-yl]-3-iodobenzenesulfonamide
SMILESCCC(CC)(CN)NS(=O)(=O)c1cccc(I)c1
InChIInChI=1S/C12H19IN2O2S/c1-3-12(4-2,9-14)15-18(16,17)11-7-5-6-10(13)8-11/h5-8,15H,3-4,9,14H2,1-2H3
InChIKeyWPCLZWSKTSXJBS-UHFFFAOYSA-N
MW382.27 g/mol
LogP2.09
Rot. Bonds6

About N-[3-(aminomethyl)pentan-3-yl]-3-iodobenzenesulfonamide

N-[3-(aminomethyl)pentan-3-yl]-3-iodobenzenesulfonamide (PubChem CID 119981566) has the molecular formula C12H19IN2O2S and a molecular weight of 382.27 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-3-iodobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-3-iodobenzenesulfonamide
PubChem CID119981566
Molecular FormulaC12H19IN2O2S
Molecular Weight382.27 g/mol
Exact Mass382.02
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-3-iodobenzenesulfonamide
SMILESCCC(CC)(CN)NS(=O)(=O)c1cccc(I)c1
InChIInChI=1S/C12H19IN2O2S/c1-3-12(4-2,9-14)15-18(16,17)11-7-5-6-10(13)8-11/h5-8,15H,3-4,9,14H2,1-2H3
InChIKeyWPCLZWSKTSXJBS-UHFFFAOYSA-N
XLogP2.09
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[3-(aminomethyl)pentan-3-yl]-3-iodobenzenesulfonamide 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-[3-(aminomethyl)pentan-3-yl]-3-fluorobenzenesulfonamide;hydrochloride
CID 119981274
N-[3-(aminomethyl)pentan-3-yl]benzenesulfonamide;hydrochloride
CID 119981214
N-[3-(aminomethyl)pentan-3-yl]-3-cyanobenzenesulfonamide;hydrochloride
CID 119981457
N-[3-(aminomethyl)pentan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 61124942
N-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3-methylbenzenesulfonamide;hydrochloride
CID 119981313
N-[3-(aminomethyl)pentan-3-yl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 61124769
N-[3-(aminomethyl)pentan-3-yl]-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119981154
3-iodobenzenesulfonohydrazide
CID 171366770
N-[3-(aminomethyl)pentan-3-yl]-3-chloro-4-methoxybenzenesulfonamide
CID 63888398
5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-2-methylbenzamide
CID 63888193
N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide
CID 65042545
3-acetyl-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65042547

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-iodobenzenesulfonamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-iodobenzenesulfonamide (CID 119981566) is N-[3-(aminomethyl)pentan-3-yl]-3-iodobenzenesulfonamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-3-iodobenzenesulfonamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-3-iodobenzenesulfonamide is CCC(CC)(CN)NS(=O)(=O)c1cccc(I)c1.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-3-iodobenzenesulfonamide?
The InChIKey is WPCLZWSKTSXJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN2O2S/c1-3-12(4-2,9-14)15-18(16,17)11-7-5-6-10(13)8-11/h5-8,15H,3-4,9,14H2,1-2H3.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-3-iodobenzenesulfonamide?
N-[3-(aminomethyl)pentan-3-yl]-3-iodobenzenesulfonamide has a molecular weight of 382.27 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-3-iodobenzenesulfonamide is sourced from PubChem (CID 119981566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).