N-(4-bromo-2-ethylphenyl)-2-(propylamino)ethanesulfonamide

C13H21BrN2O2S — CID 106073420

IUPACN-(4-bromo-2-ethylphenyl)-2-(propylamino)ethanesulfonamide
SMILESCCCNCCS(=O)(=O)Nc1ccc(Br)cc1CC
InChIInChI=1S/C13H21BrN2O2S/c1-3-7-15-8-9-19(17,18)16-13-6-5-12(14)10-11(13)4-2/h5-6,10,15-16H,3-4,7-9H2,1-2H3
InChIKeyQCEARQDTVBOGEW-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.75
Rot. Bonds8

About N-(4-bromo-2-ethylphenyl)-2-(propylamino)ethanesulfonamide

N-(4-bromo-2-ethylphenyl)-2-(propylamino)ethanesulfonamide (PubChem CID 106073420) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is N-(4-bromo-2-ethylphenyl)-2-(propylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-ethylphenyl)-2-(propylamino)ethanesulfonamide
PubChem CID106073420
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC NameN-(4-bromo-2-ethylphenyl)-2-(propylamino)ethanesulfonamide
SMILESCCCNCCS(=O)(=O)Nc1ccc(Br)cc1CC
InChIInChI=1S/C13H21BrN2O2S/c1-3-7-15-8-9-19(17,18)16-13-6-5-12(14)10-11(13)4-2/h5-6,10,15-16H,3-4,7-9H2,1-2H3
InChIKeyQCEARQDTVBOGEW-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
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

N-(2,4-dibromophenyl)-2-(propylamino)ethanesulfonamide
CID 106003339
N-(4-bromo-2-ethylphenyl)methanesulfonamide
CID 6469152
3-[(4-bromo-2-ethylphenyl)sulfamoyl]propanoic acid
CID 81292251
N-(4-bromo-2-chlorophenyl)-2-(ethylamino)ethanesulfonamide
CID 54972468
N-(4-bromo-2-ethylphenyl)-1-cyanomethanesulfonamide
CID 81291679
N-(2-amino-4-bromophenyl)propane-1-sulfonamide
CID 29008435
N-(2-chloro-4-fluorophenyl)-2-(propylamino)ethanesulfonamide
CID 114138711
4-bromo-2-ethyl-N-(2-methylsulfonylethyl)aniline
CID 81292858
2,4-dibromo-N-(4-bromo-2-ethylphenyl)benzenesulfonamide
CID 81288953
2-(propylamino)-N-(2,4,5-trichlorophenyl)ethanesulfonamide
CID 106057734
N-[5-bromo-2-(dimethylamino)phenyl]propane-1-sulfonamide
CID 60651582
N-(4-bromo-3-methylphenyl)-2-(propylamino)ethanesulfonamide
CID 114141110

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-ethylphenyl)-2-(propylamino)ethanesulfonamide?
The IUPAC name of N-(4-bromo-2-ethylphenyl)-2-(propylamino)ethanesulfonamide (CID 106073420) is N-(4-bromo-2-ethylphenyl)-2-(propylamino)ethanesulfonamide.
What is the SMILES notation for N-(4-bromo-2-ethylphenyl)-2-(propylamino)ethanesulfonamide?
The canonical SMILES for N-(4-bromo-2-ethylphenyl)-2-(propylamino)ethanesulfonamide is CCCNCCS(=O)(=O)Nc1ccc(Br)cc1CC.
What is the InChIKey of N-(4-bromo-2-ethylphenyl)-2-(propylamino)ethanesulfonamide?
The InChIKey is QCEARQDTVBOGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S/c1-3-7-15-8-9-19(17,18)16-13-6-5-12(14)10-11(13)4-2/h5-6,10,15-16H,3-4,7-9H2,1-2H3.
What are the key properties of N-(4-bromo-2-ethylphenyl)-2-(propylamino)ethanesulfonamide?
N-(4-bromo-2-ethylphenyl)-2-(propylamino)ethanesulfonamide has a molecular weight of 349.29 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethylphenyl)-2-(propylamino)ethanesulfonamide is sourced from PubChem (CID 106073420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).