N-[3-[[(1S)-1-(2-bromophenyl)ethyl]amino]propyl]methanesulfonamide

C12H19BrN2O2S — CID 97089049

IUPACN-[3-[[(1S)-1-(2-bromophenyl)ethyl]amino]propyl]methanesulfonamide
SMILESC[C@H](NCCCNS(C)(=O)=O)c1ccccc1Br
InChIInChI=1S/C12H19BrN2O2S/c1-10(11-6-3-4-7-12(11)13)14-8-5-9-15-18(2,16)17/h3-4,6-7,10,14-15H,5,8-9H2,1-2H3/t10-/m0/s1
InChIKeyYZIHEPFYFGFSTK-JTQLQIEISA-N
MW335.27 g/mol
LogP2.04
Rot. Bonds7

About N-[3-[[(1S)-1-(2-bromophenyl)ethyl]amino]propyl]methanesulfonamide

N-[3-[[(1S)-1-(2-bromophenyl)ethyl]amino]propyl]methanesulfonamide (PubChem CID 97089049) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is N-[3-[[(1S)-1-(2-bromophenyl)ethyl]amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[(1S)-1-(2-bromophenyl)ethyl]amino]propyl]methanesulfonamide
PubChem CID97089049
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC NameN-[3-[[(1S)-1-(2-bromophenyl)ethyl]amino]propyl]methanesulfonamide
SMILESC[C@H](NCCCNS(C)(=O)=O)c1ccccc1Br
InChIInChI=1S/C12H19BrN2O2S/c1-10(11-6-3-4-7-12(11)13)14-8-5-9-15-18(2,16)17/h3-4,6-7,10,14-15H,5,8-9H2,1-2H3/t10-/m0/s1
InChIKeyYZIHEPFYFGFSTK-JTQLQIEISA-N
XLogP2.04
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 ≤ 52.04
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1S)-1-(2-bromophenyl)ethyl]amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[[(1S)-1-(2-bromophenyl)ethyl]amino]propyl]methanesulfonamide (CID 97089049) is N-[3-[[(1S)-1-(2-bromophenyl)ethyl]amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[(1S)-1-(2-bromophenyl)ethyl]amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[[(1S)-1-(2-bromophenyl)ethyl]amino]propyl]methanesulfonamide is C[C@H](NCCCNS(C)(=O)=O)c1ccccc1Br.
What is the InChIKey of N-[3-[[(1S)-1-(2-bromophenyl)ethyl]amino]propyl]methanesulfonamide?
The InChIKey is YZIHEPFYFGFSTK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-10(11-6-3-4-7-12(11)13)14-8-5-9-15-18(2,16)17/h3-4,6-7,10,14-15H,5,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of N-[3-[[(1S)-1-(2-bromophenyl)ethyl]amino]propyl]methanesulfonamide?
N-[3-[[(1S)-1-(2-bromophenyl)ethyl]amino]propyl]methanesulfonamide has a molecular weight of 335.27 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1S)-1-(2-bromophenyl)ethyl]amino]propyl]methanesulfonamide is sourced from PubChem (CID 97089049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).