4-bromo-N-[3-(dimethylamino)propyl]-2,5-dimethoxybenzenesulfonamide

C13H21BrN2O4S — CID 8721951

IUPAC4-bromo-N-[3-(dimethylamino)propyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCCN(C)C)c(OC)cc1Br
InChIInChI=1S/C13H21BrN2O4S/c1-16(2)7-5-6-15-21(17,18)13-9-11(19-3)10(14)8-12(13)20-4/h8-9,15H,5-7H2,1-4H3
InChIKeyBAYBWAIPYQGQLF-UHFFFAOYSA-N
MW381.29 g/mol
LogP1.70
Rot. Bonds8

About 4-bromo-N-[3-(dimethylamino)propyl]-2,5-dimethoxybenzenesulfonamide

4-bromo-N-[3-(dimethylamino)propyl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 8721951) has the molecular formula C13H21BrN2O4S and a molecular weight of 381.29 g/mol. Its IUPAC name is 4-bromo-N-[3-(dimethylamino)propyl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-(dimethylamino)propyl]-2,5-dimethoxybenzenesulfonamide
PubChem CID8721951
Molecular FormulaC13H21BrN2O4S
Molecular Weight381.29 g/mol
Exact Mass380.04
IUPAC Name4-bromo-N-[3-(dimethylamino)propyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCCN(C)C)c(OC)cc1Br
InChIInChI=1S/C13H21BrN2O4S/c1-16(2)7-5-6-15-21(17,18)13-9-11(19-3)10(14)8-12(13)20-4/h8-9,15H,5-7H2,1-4H3
InChIKeyBAYBWAIPYQGQLF-UHFFFAOYSA-N
XLogP1.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-bromo-N-[3-(dimethylamino)propyl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-(dimethylamino)propyl]-2,5-dimethoxybenzenesulfonamide (CID 8721951) is 4-bromo-N-[3-(dimethylamino)propyl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-(dimethylamino)propyl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-(dimethylamino)propyl]-2,5-dimethoxybenzenesulfonamide is COc1cc(S(=O)(=O)NCCCN(C)C)c(OC)cc1Br.
What is the InChIKey of 4-bromo-N-[3-(dimethylamino)propyl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is BAYBWAIPYQGQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O4S/c1-16(2)7-5-6-15-21(17,18)13-9-11(19-3)10(14)8-12(13)20-4/h8-9,15H,5-7H2,1-4H3.
What are the key properties of 4-bromo-N-[3-(dimethylamino)propyl]-2,5-dimethoxybenzenesulfonamide?
4-bromo-N-[3-(dimethylamino)propyl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 381.29 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(dimethylamino)propyl]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 8721951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).