N-[2-[(2-bromo-4-methylphenyl)methylamino]ethyl]ethanesulfonamide

C12H19BrN2O2S — CID 75431862

IUPACN-[2-[(2-bromo-4-methylphenyl)methylamino]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCNCc1ccc(C)cc1Br
InChIInChI=1S/C12H19BrN2O2S/c1-3-18(16,17)15-7-6-14-9-11-5-4-10(2)8-12(11)13/h4-5,8,14-15H,3,6-7,9H2,1-2H3
InChIKeyRUUZDYYNIVMXHE-UHFFFAOYSA-N
MW335.27 g/mol
LogP1.79
Rot. Bonds7

About N-[2-[(2-bromo-4-methylphenyl)methylamino]ethyl]ethanesulfonamide

N-[2-[(2-bromo-4-methylphenyl)methylamino]ethyl]ethanesulfonamide (PubChem CID 75431862) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is N-[2-[(2-bromo-4-methylphenyl)methylamino]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-bromo-4-methylphenyl)methylamino]ethyl]ethanesulfonamide
PubChem CID75431862
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC NameN-[2-[(2-bromo-4-methylphenyl)methylamino]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCNCc1ccc(C)cc1Br
InChIInChI=1S/C12H19BrN2O2S/c1-3-18(16,17)15-7-6-14-9-11-5-4-10(2)8-12(11)13/h4-5,8,14-15H,3,6-7,9H2,1-2H3
InChIKeyRUUZDYYNIVMXHE-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
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-[(4-bromophenyl)methyl]-2-[2-(dimethylamino)ethyl-methylamino]ethanesulfonamide
CID 76310307
N-[2-[(2-bromo-5-fluorophenyl)methylamino]ethyl]ethanesulfonamide
CID 71906873
N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]methanesulfonamide
CID 75434778
N-[(4-bromophenyl)methyl]-2-(dimethylamino)ethanesulfonamide
CID 76328428
N-[3-[(2-bromo-4-methylphenyl)methylamino]propyl]methanesulfonamide
CID 84589560
1-(3-Bromobenzyl)-4-(methylsulfonyl)piperazine
CID 878352
N-(4-Bromo-3-methylbenzyl)-2-(methylsulfonyl)ethanamine
CID 66474658
2-[(3-Bromobenzyl)amino]ethanesulfonic Acid
CID 66553109
2-[(5-Bromo-2-fluorophenyl)methyl-ethylamino]ethanesulfonamide
CID 72003278
N-[3-[[(1S)-1-(2-bromophenyl)ethyl]amino]propyl]methanesulfonamide
CID 97089049
3-[(5-Bromo-2-fluorophenyl)methylamino]propane-1-sulfonic acid
CID 58691899
3-[(5-Bromo-2-fluorophenyl)methylamino]propane-1-sulfinic acid
CID 143236318

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-bromo-4-methylphenyl)methylamino]ethyl]ethanesulfonamide?
The IUPAC name of N-[2-[(2-bromo-4-methylphenyl)methylamino]ethyl]ethanesulfonamide (CID 75431862) is N-[2-[(2-bromo-4-methylphenyl)methylamino]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[(2-bromo-4-methylphenyl)methylamino]ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-[(2-bromo-4-methylphenyl)methylamino]ethyl]ethanesulfonamide is CCS(=O)(=O)NCCNCc1ccc(C)cc1Br.
What is the InChIKey of N-[2-[(2-bromo-4-methylphenyl)methylamino]ethyl]ethanesulfonamide?
The InChIKey is RUUZDYYNIVMXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-3-18(16,17)15-7-6-14-9-11-5-4-10(2)8-12(11)13/h4-5,8,14-15H,3,6-7,9H2,1-2H3.
What are the key properties of N-[2-[(2-bromo-4-methylphenyl)methylamino]ethyl]ethanesulfonamide?
N-[2-[(2-bromo-4-methylphenyl)methylamino]ethyl]ethanesulfonamide has a molecular weight of 335.27 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-bromo-4-methylphenyl)methylamino]ethyl]ethanesulfonamide is sourced from PubChem (CID 75431862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).