N-(3-aminopropyl)-2-bromo-5-methoxybenzenesulfonamide

C10H15BrN2O3S — CID 86780605

IUPACN-(3-aminopropyl)-2-bromo-5-methoxybenzenesulfonamide
SMILESCOc1ccc(Br)c(S(=O)(=O)NCCCN)c1
InChIInChI=1S/C10H15BrN2O3S/c1-16-8-3-4-9(11)10(7-8)17(14,15)13-6-2-5-12/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeySFMRIHYTZYWSAW-UHFFFAOYSA-N
MW323.21 g/mol
LogP1.08
Rot. Bonds6

About N-(3-aminopropyl)-2-bromo-5-methoxybenzenesulfonamide

N-(3-aminopropyl)-2-bromo-5-methoxybenzenesulfonamide (PubChem CID 86780605) has the molecular formula C10H15BrN2O3S and a molecular weight of 323.21 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-bromo-5-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-bromo-5-methoxybenzenesulfonamide
PubChem CID86780605
Molecular FormulaC10H15BrN2O3S
Molecular Weight323.21 g/mol
Exact Mass322.00
IUPAC NameN-(3-aminopropyl)-2-bromo-5-methoxybenzenesulfonamide
SMILESCOc1ccc(Br)c(S(=O)(=O)NCCCN)c1
InChIInChI=1S/C10H15BrN2O3S/c1-16-8-3-4-9(11)10(7-8)17(14,15)13-6-2-5-12/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeySFMRIHYTZYWSAW-UHFFFAOYSA-N
XLogP1.08
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-aminopropyl)-2-bromo-5-methoxybenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-bromo-5-methoxybenzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-2-bromo-5-methoxybenzenesulfonamide (CID 86780605) is N-(3-aminopropyl)-2-bromo-5-methoxybenzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-2-bromo-5-methoxybenzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-2-bromo-5-methoxybenzenesulfonamide is COc1ccc(Br)c(S(=O)(=O)NCCCN)c1.
What is the InChIKey of N-(3-aminopropyl)-2-bromo-5-methoxybenzenesulfonamide?
The InChIKey is SFMRIHYTZYWSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O3S/c1-16-8-3-4-9(11)10(7-8)17(14,15)13-6-2-5-12/h3-4,7,13H,2,5-6,12H2,1H3.
What are the key properties of N-(3-aminopropyl)-2-bromo-5-methoxybenzenesulfonamide?
N-(3-aminopropyl)-2-bromo-5-methoxybenzenesulfonamide has a molecular weight of 323.21 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-bromo-5-methoxybenzenesulfonamide is sourced from PubChem (CID 86780605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).