2-bromo-N-[2-(dimethylamino)ethyl]-5-(propylaminomethyl)benzenesulfonamide

C14H24BrN3O2S — CID 106032753

IUPAC2-bromo-N-[2-(dimethylamino)ethyl]-5-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1ccc(Br)c(S(=O)(=O)NCCN(C)C)c1
InChIInChI=1S/C14H24BrN3O2S/c1-4-7-16-11-12-5-6-13(15)14(10-12)21(19,20)17-8-9-18(2)3/h5-6,10,16-17H,4,7-9,11H2,1-3H3
InChIKeyZPUBGXWBYYQJCV-UHFFFAOYSA-N
MW378.34 g/mol
LogP1.79
Rot. Bonds9

About 2-bromo-N-[2-(dimethylamino)ethyl]-5-(propylaminomethyl)benzenesulfonamide

2-bromo-N-[2-(dimethylamino)ethyl]-5-(propylaminomethyl)benzenesulfonamide (PubChem CID 106032753) has the molecular formula C14H24BrN3O2S and a molecular weight of 378.34 g/mol. Its IUPAC name is 2-bromo-N-[2-(dimethylamino)ethyl]-5-(propylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[2-(dimethylamino)ethyl]-5-(propylaminomethyl)benzenesulfonamide
PubChem CID106032753
Molecular FormulaC14H24BrN3O2S
Molecular Weight378.34 g/mol
Exact Mass377.08
IUPAC Name2-bromo-N-[2-(dimethylamino)ethyl]-5-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1ccc(Br)c(S(=O)(=O)NCCN(C)C)c1
InChIInChI=1S/C14H24BrN3O2S/c1-4-7-16-11-12-5-6-13(15)14(10-12)21(19,20)17-8-9-18(2)3/h5-6,10,16-17H,4,7-9,11H2,1-3H3
InChIKeyZPUBGXWBYYQJCV-UHFFFAOYSA-N
XLogP1.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058095
N-[2-(dimethylamino)ethyl]-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide
CID 106032666
2-bromo-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)benzenesulfonamide
CID 106079818
2-bromo-5-(dimethylamino)-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120716100
2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide
CID 106066344
2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide
CID 115409236
2-ethyl-N',N'-dimethyl-5-(propylaminomethyl)benzenesulfonohydrazide
CID 106074662
2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106019809
N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 81002298
5-amino-2-bromo-N-propylbenzenesulfonamide
CID 65202371
3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 114524789
2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063664

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(dimethylamino)ethyl]-5-(propylaminomethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-[2-(dimethylamino)ethyl]-5-(propylaminomethyl)benzenesulfonamide (CID 106032753) is 2-bromo-N-[2-(dimethylamino)ethyl]-5-(propylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[2-(dimethylamino)ethyl]-5-(propylaminomethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[2-(dimethylamino)ethyl]-5-(propylaminomethyl)benzenesulfonamide is CCCNCc1ccc(Br)c(S(=O)(=O)NCCN(C)C)c1.
What is the InChIKey of 2-bromo-N-[2-(dimethylamino)ethyl]-5-(propylaminomethyl)benzenesulfonamide?
The InChIKey is ZPUBGXWBYYQJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O2S/c1-4-7-16-11-12-5-6-13(15)14(10-12)21(19,20)17-8-9-18(2)3/h5-6,10,16-17H,4,7-9,11H2,1-3H3.
What are the key properties of 2-bromo-N-[2-(dimethylamino)ethyl]-5-(propylaminomethyl)benzenesulfonamide?
2-bromo-N-[2-(dimethylamino)ethyl]-5-(propylaminomethyl)benzenesulfonamide has a molecular weight of 378.34 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(dimethylamino)ethyl]-5-(propylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106032753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).