(2R)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine

C13H20BrNO2S — CID 73053481

IUPAC(2R)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine
SMILESCC[C@@H](C)NCCS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO2S/c1-3-11(2)15-8-9-18(16,17)10-12-4-6-13(14)7-5-12/h4-7,11,15H,3,8-10H2,1-2H3/t11-/m1/s1
InChIKeyJGKLPYOYQHXEMX-LLVKDONJSA-N
MW334.28 g/mol
LogP2.75
Rot. Bonds7

About (2R)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine

(2R)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine (PubChem CID 73053481) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is (2R)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine.

Molecular Properties

Compound Name(2R)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine
PubChem CID73053481
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Name(2R)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine
SMILESCC[C@@H](C)NCCS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO2S/c1-3-11(2)15-8-9-18(16,17)10-12-4-6-13(14)7-5-12/h4-7,11,15H,3,8-10H2,1-2H3/t11-/m1/s1
InChIKeyJGKLPYOYQHXEMX-LLVKDONJSA-N
XLogP2.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylethanamine
CID 72793907
(R)-N-(2-((3-Fluorobenzyl)sulfonyl)ethyl)butan-2-amine
CID 73053479
(S)-N-(2-((4-Bromobenzyl)sulfonyl)ethyl)butan-2-amine
CID 73053480
1-{2-[(4-Bromobenzyl}sulfonyl]ethyl}pyrrolidine
CID 73053505
1-[2-[(4-Bromophenyl)methylsulfonyl]ethyl]-1-methylpyrrolidin-1-ium iodide
CID 73053506
2-Bromobenzyl 1,1-dioxidotetrahydro-3-thienyldithiocarbamate
CID 2853781
1-(4-bromophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide
CID 72704499
3-[(4-Bromophenyl)methylsulfonyl]propyl-trimethylazanium iodide
CID 76313980
3-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylpropan-1-amine
CID 76335735
1-(4-Bromophenyl)-N-propylmethanesulfonamide
CID 17741333
2-[(4-Bromophenyl)methylsulfonyl]ethyl-trimethylazanium;methanesulfonate
CID 73053476
(S)-N-(2((3-fluorobenzyl)sulfonyl)ethyl)butan-2-amine
CID 73053478

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine?
The IUPAC name of (2R)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine (CID 73053481) is (2R)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine.
What is the SMILES notation for (2R)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine?
The canonical SMILES for (2R)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine is CC[C@@H](C)NCCS(=O)(=O)Cc1ccc(Br)cc1.
What is the InChIKey of (2R)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine?
The InChIKey is JGKLPYOYQHXEMX-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-3-11(2)15-8-9-18(16,17)10-12-4-6-13(14)7-5-12/h4-7,11,15H,3,8-10H2,1-2H3/t11-/m1/s1.
What are the key properties of (2R)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine?
(2R)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine has a molecular weight of 334.28 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine is sourced from PubChem (CID 73053481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).