1-amino-2-(2-bromophenyl)-4-methylsulfonylpentan-3-ol

C12H18BrNO3S — CID 104522710

IUPAC1-amino-2-(2-bromophenyl)-4-methylsulfonylpentan-3-ol
SMILESCC(C(O)C(CN)c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C12H18BrNO3S/c1-8(18(2,16)17)12(15)10(7-14)9-5-3-4-6-11(9)13/h3-6,8,10,12,15H,7,14H2,1-2H3
InChIKeyCXFSCVFFHOBTSQ-UHFFFAOYSA-N
MW336.25 g/mol
LogP1.29
Rot. Bonds5

About 1-amino-2-(2-bromophenyl)-4-methylsulfonylpentan-3-ol

1-amino-2-(2-bromophenyl)-4-methylsulfonylpentan-3-ol (PubChem CID 104522710) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 1-amino-2-(2-bromophenyl)-4-methylsulfonylpentan-3-ol.

Molecular Properties

Compound Name1-amino-2-(2-bromophenyl)-4-methylsulfonylpentan-3-ol
PubChem CID104522710
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name1-amino-2-(2-bromophenyl)-4-methylsulfonylpentan-3-ol
SMILESCC(C(O)C(CN)c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C12H18BrNO3S/c1-8(18(2,16)17)12(15)10(7-14)9-5-3-4-6-11(9)13/h3-6,8,10,12,15H,7,14H2,1-2H3
InChIKeyCXFSCVFFHOBTSQ-UHFFFAOYSA-N
XLogP1.29
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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3-amino-1-(2-bromophenyl)-2-(4-methoxyphenyl)propan-1-ol
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(1S)-1-(2-bromophenyl)ethanol
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(1S)-1-(2-bromophenyl)ethanol
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1-amino-4-methyl-2-(2-methylphenyl)pentan-3-ol
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1-(2-bromophenyl)propane-1-sulfonamide
CID 90319363

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(2-bromophenyl)-4-methylsulfonylpentan-3-ol?
The IUPAC name of 1-amino-2-(2-bromophenyl)-4-methylsulfonylpentan-3-ol (CID 104522710) is 1-amino-2-(2-bromophenyl)-4-methylsulfonylpentan-3-ol.
What is the SMILES notation for 1-amino-2-(2-bromophenyl)-4-methylsulfonylpentan-3-ol?
The canonical SMILES for 1-amino-2-(2-bromophenyl)-4-methylsulfonylpentan-3-ol is CC(C(O)C(CN)c1ccccc1Br)S(C)(=O)=O.
What is the InChIKey of 1-amino-2-(2-bromophenyl)-4-methylsulfonylpentan-3-ol?
The InChIKey is CXFSCVFFHOBTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-8(18(2,16)17)12(15)10(7-14)9-5-3-4-6-11(9)13/h3-6,8,10,12,15H,7,14H2,1-2H3.
What are the key properties of 1-amino-2-(2-bromophenyl)-4-methylsulfonylpentan-3-ol?
1-amino-2-(2-bromophenyl)-4-methylsulfonylpentan-3-ol has a molecular weight of 336.25 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(2-bromophenyl)-4-methylsulfonylpentan-3-ol is sourced from PubChem (CID 104522710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).