N-(4-bromo-3-methylphenyl)-2-(propylamino)ethanesulfonamide

C12H19BrN2O2S — CID 114141110

IUPACN-(4-bromo-3-methylphenyl)-2-(propylamino)ethanesulfonamide
SMILESCCCNCCS(=O)(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C12H19BrN2O2S/c1-3-6-14-7-8-18(16,17)15-11-4-5-12(13)10(2)9-11/h4-5,9,14-15H,3,6-8H2,1-2H3
InChIKeyHDIURGAWTKGZOW-UHFFFAOYSA-N
MW335.27 g/mol
LogP2.50
Rot. Bonds7

About N-(4-bromo-3-methylphenyl)-2-(propylamino)ethanesulfonamide

N-(4-bromo-3-methylphenyl)-2-(propylamino)ethanesulfonamide (PubChem CID 114141110) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-(propylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-(propylamino)ethanesulfonamide
PubChem CID114141110
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC NameN-(4-bromo-3-methylphenyl)-2-(propylamino)ethanesulfonamide
SMILESCCCNCCS(=O)(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C12H19BrN2O2S/c1-3-6-14-7-8-18(16,17)15-11-4-5-12(13)10(2)9-11/h4-5,9,14-15H,3,6-8H2,1-2H3
InChIKeyHDIURGAWTKGZOW-UHFFFAOYSA-N
XLogP2.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 52.50
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-(3-fluoro-4-methylphenyl)-2-(propylamino)ethanesulfonamide
CID 107491506
N-(4-bromo-3-methylphenyl)-2-chloroethanesulfonamide
CID 103609332
N-(4-bromo-3-methylphenyl)-3-(methylamino)propane-1-sulfonamide
CID 106058558
N-(3,4-dimethylphenyl)-2-(ethylamino)ethanesulfonamide
CID 54973592
N-(4-bromo-3-methylphenyl)-3-hydroxypropane-1-sulfonamide
CID 94717956
N-(4-chlorophenyl)-2-(propylamino)ethanesulfonamide
CID 114141200
N-(4-bromo-3-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106076643
N-(2,4-dibromophenyl)-2-(propylamino)ethanesulfonamide
CID 106003339
N-(3,5-difluorophenyl)-2-(propylamino)ethanesulfonamide
CID 114132499
N-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 107478266
N-(4-methoxy-3-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106053295
N-(3-bromo-4-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106067034

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-(propylamino)ethanesulfonamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-(propylamino)ethanesulfonamide (CID 114141110) is N-(4-bromo-3-methylphenyl)-2-(propylamino)ethanesulfonamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-(propylamino)ethanesulfonamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-(propylamino)ethanesulfonamide is CCCNCCS(=O)(=O)Nc1ccc(Br)c(C)c1.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-(propylamino)ethanesulfonamide?
The InChIKey is HDIURGAWTKGZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-3-6-14-7-8-18(16,17)15-11-4-5-12(13)10(2)9-11/h4-5,9,14-15H,3,6-8H2,1-2H3.
What are the key properties of N-(4-bromo-3-methylphenyl)-2-(propylamino)ethanesulfonamide?
N-(4-bromo-3-methylphenyl)-2-(propylamino)ethanesulfonamide has a molecular weight of 335.27 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-(propylamino)ethanesulfonamide is sourced from PubChem (CID 114141110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).