(2S)-1-(4-bromophenyl)-N-(2-methylsulfonylethyl)propan-2-amine

C12H18BrNO2S — CID 124671040

IUPAC(2S)-1-(4-bromophenyl)-N-(2-methylsulfonylethyl)propan-2-amine
SMILESC[C@@H](Cc1ccc(Br)cc1)NCCS(C)(=O)=O
InChIInChI=1S/C12H18BrNO2S/c1-10(14-7-8-17(2,15)16)9-11-3-5-12(13)6-4-11/h3-6,10,14H,7-9H2,1-2H3/t10-/m0/s1
InChIKeyKNSFSAWDUIVXRX-JTQLQIEISA-N
MW320.25 g/mol
LogP2.01
Rot. Bonds6

About (2S)-1-(4-bromophenyl)-N-(2-methylsulfonylethyl)propan-2-amine

(2S)-1-(4-bromophenyl)-N-(2-methylsulfonylethyl)propan-2-amine (PubChem CID 124671040) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is (2S)-1-(4-bromophenyl)-N-(2-methylsulfonylethyl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(4-bromophenyl)-N-(2-methylsulfonylethyl)propan-2-amine
PubChem CID124671040
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Name(2S)-1-(4-bromophenyl)-N-(2-methylsulfonylethyl)propan-2-amine
SMILESC[C@@H](Cc1ccc(Br)cc1)NCCS(C)(=O)=O
InChIInChI=1S/C12H18BrNO2S/c1-10(14-7-8-17(2,15)16)9-11-3-5-12(13)6-4-11/h3-6,10,14H,7-9H2,1-2H3/t10-/m0/s1
InChIKeyKNSFSAWDUIVXRX-JTQLQIEISA-N
XLogP2.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromophenyl)-N-(2-methylsulfonylethyl)propan-2-amine?
The IUPAC name of (2S)-1-(4-bromophenyl)-N-(2-methylsulfonylethyl)propan-2-amine (CID 124671040) is (2S)-1-(4-bromophenyl)-N-(2-methylsulfonylethyl)propan-2-amine.
What is the SMILES notation for (2S)-1-(4-bromophenyl)-N-(2-methylsulfonylethyl)propan-2-amine?
The canonical SMILES for (2S)-1-(4-bromophenyl)-N-(2-methylsulfonylethyl)propan-2-amine is C[C@@H](Cc1ccc(Br)cc1)NCCS(C)(=O)=O.
What is the InChIKey of (2S)-1-(4-bromophenyl)-N-(2-methylsulfonylethyl)propan-2-amine?
The InChIKey is KNSFSAWDUIVXRX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-10(14-7-8-17(2,15)16)9-11-3-5-12(13)6-4-11/h3-6,10,14H,7-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-1-(4-bromophenyl)-N-(2-methylsulfonylethyl)propan-2-amine?
(2S)-1-(4-bromophenyl)-N-(2-methylsulfonylethyl)propan-2-amine has a molecular weight of 320.25 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromophenyl)-N-(2-methylsulfonylethyl)propan-2-amine is sourced from PubChem (CID 124671040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).