4-bromo-3,5-dimethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]aniline

C12H18BrNO2S — CID 99796142

IUPAC4-bromo-3,5-dimethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]aniline
SMILESCc1cc(N[C@@H](C)CS(C)(=O)=O)cc(C)c1Br
InChIInChI=1S/C12H18BrNO2S/c1-8-5-11(6-9(2)12(8)13)14-10(3)7-17(4,15)16/h5-6,10,14H,7H2,1-4H3/t10-/m0/s1
InChIKeyFFDNEDNPWADBFG-JTQLQIEISA-N
MW320.25 g/mol
LogP2.91
Rot. Bonds4

About 4-bromo-3,5-dimethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]aniline

4-bromo-3,5-dimethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]aniline (PubChem CID 99796142) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]aniline.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]aniline
PubChem CID99796142
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Name4-bromo-3,5-dimethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]aniline
SMILESCc1cc(N[C@@H](C)CS(C)(=O)=O)cc(C)c1Br
InChIInChI=1S/C12H18BrNO2S/c1-8-5-11(6-9(2)12(8)13)14-10(3)7-17(4,15)16/h5-6,10,14H,7H2,1-4H3/t10-/m0/s1
InChIKeyFFDNEDNPWADBFG-JTQLQIEISA-N
XLogP2.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]aniline?
The IUPAC name of 4-bromo-3,5-dimethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]aniline (CID 99796142) is 4-bromo-3,5-dimethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]aniline.
What is the SMILES notation for 4-bromo-3,5-dimethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]aniline?
The canonical SMILES for 4-bromo-3,5-dimethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]aniline is Cc1cc(N[C@@H](C)CS(C)(=O)=O)cc(C)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]aniline?
The InChIKey is FFDNEDNPWADBFG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-8-5-11(6-9(2)12(8)13)14-10(3)7-17(4,15)16/h5-6,10,14H,7H2,1-4H3/t10-/m0/s1.
What are the key properties of 4-bromo-3,5-dimethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]aniline?
4-bromo-3,5-dimethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]aniline has a molecular weight of 320.25 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]aniline is sourced from PubChem (CID 99796142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).