(2S)-N-[2-[(3-fluorophenyl)methylsulfonyl]ethyl]butan-2-amine

C13H20FNO2S — CID 73053478

IUPAC(2S)-N-[2-[(3-fluorophenyl)methylsulfonyl]ethyl]butan-2-amine
SMILESCC[C@H](C)NCCS(=O)(=O)Cc1cccc(F)c1
InChIInChI=1S/C13H20FNO2S/c1-3-11(2)15-7-8-18(16,17)10-12-5-4-6-13(14)9-12/h4-6,9,11,15H,3,7-8,10H2,1-2H3/t11-/m0/s1
InChIKeyOXCURENMXVAYKD-NSHDSACASA-N
MW273.37 g/mol
LogP2.13
Rot. Bonds7

About (2S)-N-[2-[(3-fluorophenyl)methylsulfonyl]ethyl]butan-2-amine

(2S)-N-[2-[(3-fluorophenyl)methylsulfonyl]ethyl]butan-2-amine (PubChem CID 73053478) has the molecular formula C13H20FNO2S and a molecular weight of 273.37 g/mol. Its IUPAC name is (2S)-N-[2-[(3-fluorophenyl)methylsulfonyl]ethyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[2-[(3-fluorophenyl)methylsulfonyl]ethyl]butan-2-amine
PubChem CID73053478
Molecular FormulaC13H20FNO2S
Molecular Weight273.37 g/mol
Exact Mass273.12
IUPAC Name(2S)-N-[2-[(3-fluorophenyl)methylsulfonyl]ethyl]butan-2-amine
SMILESCC[C@H](C)NCCS(=O)(=O)Cc1cccc(F)c1
InChIInChI=1S/C13H20FNO2S/c1-3-11(2)15-7-8-18(16,17)10-12-5-4-6-13(14)9-12/h4-6,9,11,15H,3,7-8,10H2,1-2H3/t11-/m0/s1
InChIKeyOXCURENMXVAYKD-NSHDSACASA-N
XLogP2.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[2-(3-fluorophenyl)ethyl]butan-2-amine
CID 93246045
N-[2-(3-fluorophenyl)ethyl]butan-2-amine
CID 43565886
1-ethylsulfonyl-N-[(3-fluorophenyl)methyl]propan-2-amine
CID 115626138
N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine
CID 54964315
(1R)-N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine
CID 81364829
N-(2-ethylsulfinylethyl)-1-(3-fluorophenyl)propan-2-amine
CID 113261405
2-acetamido-3-[(3-fluorophenyl)methylsulfonyl]propanoic acid
CID 107768165
1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]methanesulfonamide
CID 119973006
N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723148
N-[2-(3,5-difluorophenyl)ethyl]butan-2-amine
CID 62604630
1-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]propan-2-amine
CID 114829218
N-[(2R)-1-amino-4-methylpentan-2-yl]-1-(3-fluorophenyl)methanesulfonamide
CID 100648391

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(3-fluorophenyl)methylsulfonyl]ethyl]butan-2-amine?
The IUPAC name of (2S)-N-[2-[(3-fluorophenyl)methylsulfonyl]ethyl]butan-2-amine (CID 73053478) is (2S)-N-[2-[(3-fluorophenyl)methylsulfonyl]ethyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[2-[(3-fluorophenyl)methylsulfonyl]ethyl]butan-2-amine?
The canonical SMILES for (2S)-N-[2-[(3-fluorophenyl)methylsulfonyl]ethyl]butan-2-amine is CC[C@H](C)NCCS(=O)(=O)Cc1cccc(F)c1.
What is the InChIKey of (2S)-N-[2-[(3-fluorophenyl)methylsulfonyl]ethyl]butan-2-amine?
The InChIKey is OXCURENMXVAYKD-NSHDSACASA-N. The full InChI is InChI=1S/C13H20FNO2S/c1-3-11(2)15-7-8-18(16,17)10-12-5-4-6-13(14)9-12/h4-6,9,11,15H,3,7-8,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-N-[2-[(3-fluorophenyl)methylsulfonyl]ethyl]butan-2-amine?
(2S)-N-[2-[(3-fluorophenyl)methylsulfonyl]ethyl]butan-2-amine has a molecular weight of 273.37 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(3-fluorophenyl)methylsulfonyl]ethyl]butan-2-amine is sourced from PubChem (CID 73053478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).