N-[3-[(2-bromo-4-methylphenyl)methylamino]propyl]methanesulfonamide

C12H19BrN2O2S — CID 84589560

IUPACN-[3-[(2-bromo-4-methylphenyl)methylamino]propyl]methanesulfonamide
SMILESCc1ccc(CNCCCNS(C)(=O)=O)c(Br)c1
InChIInChI=1S/C12H19BrN2O2S/c1-10-4-5-11(12(13)8-10)9-14-6-3-7-15-18(2,16)17/h4-5,8,14-15H,3,6-7,9H2,1-2H3
InChIKeyIBZKIQHKFBKTNA-UHFFFAOYSA-N
MW335.27 g/mol
LogP1.79
Rot. Bonds7

About N-[3-[(2-bromo-4-methylphenyl)methylamino]propyl]methanesulfonamide

N-[3-[(2-bromo-4-methylphenyl)methylamino]propyl]methanesulfonamide (PubChem CID 84589560) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is N-[3-[(2-bromo-4-methylphenyl)methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(2-bromo-4-methylphenyl)methylamino]propyl]methanesulfonamide
PubChem CID84589560
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC NameN-[3-[(2-bromo-4-methylphenyl)methylamino]propyl]methanesulfonamide
SMILESCc1ccc(CNCCCNS(C)(=O)=O)c(Br)c1
InChIInChI=1S/C12H19BrN2O2S/c1-10-4-5-11(12(13)8-10)9-14-6-3-7-15-18(2,16)17/h4-5,8,14-15H,3,6-7,9H2,1-2H3
InChIKeyIBZKIQHKFBKTNA-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-(2-bromobenzyl)methanesulfonamide
CID 17383997
N-((3-bromophenyl)methyl)methanesulfonamide
CID 6464358
N-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]methanesulfonamide
CID 47078002
N-[2-[(2-bromo-5-fluorophenyl)methylamino]ethyl]ethanesulfonamide
CID 71906873
N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]methanesulfonamide
CID 75434778
1-(3-Bromobenzyl)-4-(methylsulfonyl)piperazine
CID 878352
2-[(3-Bromobenzyl)amino]ethanesulfonic Acid
CID 66553109
2-[(5-Bromo-2-fluorophenyl)methyl-ethylamino]ethanesulfonamide
CID 72003278
N-[2-[(2-bromo-4-methylphenyl)methylamino]ethyl]ethanesulfonamide
CID 75431862
N-[3-[[(1S)-1-(2-bromophenyl)ethyl]amino]propyl]methanesulfonamide
CID 97089049
4-[(2-Bromophenyl)methyl]-1-(methylsulfonyl)piperazine
CID 787131
2-[(5-Bromo-2-fluorophenyl)methylazaniumyl]ethyl-methylsulfonylazanide
CID 28731525

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-bromo-4-methylphenyl)methylamino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(2-bromo-4-methylphenyl)methylamino]propyl]methanesulfonamide (CID 84589560) is N-[3-[(2-bromo-4-methylphenyl)methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(2-bromo-4-methylphenyl)methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(2-bromo-4-methylphenyl)methylamino]propyl]methanesulfonamide is Cc1ccc(CNCCCNS(C)(=O)=O)c(Br)c1.
What is the InChIKey of N-[3-[(2-bromo-4-methylphenyl)methylamino]propyl]methanesulfonamide?
The InChIKey is IBZKIQHKFBKTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-10-4-5-11(12(13)8-10)9-14-6-3-7-15-18(2,16)17/h4-5,8,14-15H,3,6-7,9H2,1-2H3.
What are the key properties of N-[3-[(2-bromo-4-methylphenyl)methylamino]propyl]methanesulfonamide?
N-[3-[(2-bromo-4-methylphenyl)methylamino]propyl]methanesulfonamide 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-[3-[(2-bromo-4-methylphenyl)methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 84589560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).