N-[3-[1-(4-bromophenyl)propylamino]propyl]methanesulfonamide

C13H21BrN2O2S — CID 103776673

IUPACN-[3-[1-(4-bromophenyl)propylamino]propyl]methanesulfonamide
SMILESCCC(NCCCNS(C)(=O)=O)c1ccc(Br)cc1
InChIInChI=1S/C13H21BrN2O2S/c1-3-13(11-5-7-12(14)8-6-11)15-9-4-10-16-19(2,17)18/h5-8,13,15-16H,3-4,9-10H2,1-2H3
InChIKeySVMTTXHNXQAOIC-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.43
Rot. Bonds8

About N-[3-[1-(4-bromophenyl)propylamino]propyl]methanesulfonamide

N-[3-[1-(4-bromophenyl)propylamino]propyl]methanesulfonamide (PubChem CID 103776673) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is N-[3-[1-(4-bromophenyl)propylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-(4-bromophenyl)propylamino]propyl]methanesulfonamide
PubChem CID103776673
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC NameN-[3-[1-(4-bromophenyl)propylamino]propyl]methanesulfonamide
SMILESCCC(NCCCNS(C)(=O)=O)c1ccc(Br)cc1
InChIInChI=1S/C13H21BrN2O2S/c1-3-13(11-5-7-12(14)8-6-11)15-9-4-10-16-19(2,17)18/h5-8,13,15-16H,3-4,9-10H2,1-2H3
InChIKeySVMTTXHNXQAOIC-UHFFFAOYSA-N
XLogP2.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.43
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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Related Compounds

5-[1-(4-bromophenyl)propylamino]pentan-2-ol
CID 107270293
N-[3-[1-(4-chlorophenyl)butylamino]propyl]methanesulfonamide
CID 103776590
N-[3-(1-phenylpentylamino)propyl]methanesulfonamide
CID 103716746
1-(4-bromophenyl)-N-(3-propoxypropyl)propan-1-amine
CID 82941084
N-[3-[1-(2-fluorophenyl)propylamino]propyl]methanesulfonamide
CID 103947611
1-[4-(4-bromophenyl)phenyl]-N-propylpropan-1-amine
CID 63888912
N-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide
CID 43107616
1-(4-bromophenyl)-N-(3-pyrazol-1-ylpropyl)propan-1-amine
CID 112700089
N-[3-[1-(4-methylphenyl)ethylamino]propyl]methanesulfonamide
CID 113260022
1-(4-bromophenyl)-N-(1-ethylsulfonylpropan-2-yl)propan-1-amine
CID 115889897
methyl 2-[1-(4-bromophenyl)propylamino]acetate
CID 43177477
1-(4-methylphenyl)-N-(2-methylsulfonylethyl)propan-1-amine
CID 60713855

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-bromophenyl)propylamino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[1-(4-bromophenyl)propylamino]propyl]methanesulfonamide (CID 103776673) is N-[3-[1-(4-bromophenyl)propylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-(4-bromophenyl)propylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[1-(4-bromophenyl)propylamino]propyl]methanesulfonamide is CCC(NCCCNS(C)(=O)=O)c1ccc(Br)cc1.
What is the InChIKey of N-[3-[1-(4-bromophenyl)propylamino]propyl]methanesulfonamide?
The InChIKey is SVMTTXHNXQAOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S/c1-3-13(11-5-7-12(14)8-6-11)15-9-4-10-16-19(2,17)18/h5-8,13,15-16H,3-4,9-10H2,1-2H3.
What are the key properties of N-[3-[1-(4-bromophenyl)propylamino]propyl]methanesulfonamide?
N-[3-[1-(4-bromophenyl)propylamino]propyl]methanesulfonamide has a molecular weight of 349.29 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-bromophenyl)propylamino]propyl]methanesulfonamide is sourced from PubChem (CID 103776673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).