N-(3-aminopropyl)-4-bromo-2,6-dichlorobenzenesulfonamide

C9H11BrCl2N2O2S — CID 28941617

IUPACN-(3-aminopropyl)-4-bromo-2,6-dichlorobenzenesulfonamide
SMILESNCCCNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C9H11BrCl2N2O2S/c10-6-4-7(11)9(8(12)5-6)17(15,16)14-3-1-2-13/h4-5,14H,1-3,13H2
InChIKeyKOFZQSYFQFZYNK-UHFFFAOYSA-N
MW362.08 g/mol
LogP2.38
Rot. Bonds5

About N-(3-aminopropyl)-4-bromo-2,6-dichlorobenzenesulfonamide

N-(3-aminopropyl)-4-bromo-2,6-dichlorobenzenesulfonamide (PubChem CID 28941617) has the molecular formula C9H11BrCl2N2O2S and a molecular weight of 362.08 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-bromo-2,6-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-bromo-2,6-dichlorobenzenesulfonamide
PubChem CID28941617
Molecular FormulaC9H11BrCl2N2O2S
Molecular Weight362.08 g/mol
Exact Mass359.91
IUPAC NameN-(3-aminopropyl)-4-bromo-2,6-dichlorobenzenesulfonamide
SMILESNCCCNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C9H11BrCl2N2O2S/c10-6-4-7(11)9(8(12)5-6)17(15,16)14-3-1-2-13/h4-5,14H,1-3,13H2
InChIKeyKOFZQSYFQFZYNK-UHFFFAOYSA-N
XLogP2.38
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.08
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-bromo-2,6-dichlorobenzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-4-bromo-2,6-dichlorobenzenesulfonamide (CID 28941617) is N-(3-aminopropyl)-4-bromo-2,6-dichlorobenzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-4-bromo-2,6-dichlorobenzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-4-bromo-2,6-dichlorobenzenesulfonamide is NCCCNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of N-(3-aminopropyl)-4-bromo-2,6-dichlorobenzenesulfonamide?
The InChIKey is KOFZQSYFQFZYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrCl2N2O2S/c10-6-4-7(11)9(8(12)5-6)17(15,16)14-3-1-2-13/h4-5,14H,1-3,13H2.
What are the key properties of N-(3-aminopropyl)-4-bromo-2,6-dichlorobenzenesulfonamide?
N-(3-aminopropyl)-4-bromo-2,6-dichlorobenzenesulfonamide has a molecular weight of 362.08 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-bromo-2,6-dichlorobenzenesulfonamide is sourced from PubChem (CID 28941617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).