1-amino-2-(3,4-dichlorophenyl)-4-methylsulfonylpentan-3-ol

C12H17Cl2NO3S — CID 104522693

IUPAC1-amino-2-(3,4-dichlorophenyl)-4-methylsulfonylpentan-3-ol
SMILESCC(C(O)C(CN)c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C12H17Cl2NO3S/c1-7(19(2,17)18)12(16)9(6-15)8-3-4-10(13)11(14)5-8/h3-5,7,9,12,16H,6,15H2,1-2H3
InChIKeyNPXWBJZFAQKPTL-UHFFFAOYSA-N
MW326.25 g/mol
LogP1.83
Rot. Bonds5

About 1-amino-2-(3,4-dichlorophenyl)-4-methylsulfonylpentan-3-ol

1-amino-2-(3,4-dichlorophenyl)-4-methylsulfonylpentan-3-ol (PubChem CID 104522693) has the molecular formula C12H17Cl2NO3S and a molecular weight of 326.25 g/mol. Its IUPAC name is 1-amino-2-(3,4-dichlorophenyl)-4-methylsulfonylpentan-3-ol.

Molecular Properties

Compound Name1-amino-2-(3,4-dichlorophenyl)-4-methylsulfonylpentan-3-ol
PubChem CID104522693
Molecular FormulaC12H17Cl2NO3S
Molecular Weight326.25 g/mol
Exact Mass325.03
IUPAC Name1-amino-2-(3,4-dichlorophenyl)-4-methylsulfonylpentan-3-ol
SMILESCC(C(O)C(CN)c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C12H17Cl2NO3S/c1-7(19(2,17)18)12(16)9(6-15)8-3-4-10(13)11(14)5-8/h3-5,7,9,12,16H,6,15H2,1-2H3
InChIKeyNPXWBJZFAQKPTL-UHFFFAOYSA-N
XLogP1.83
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-2-(3,4-dichlorophenyl)-4,5-dimethylhexan-3-ol
CID 65190573
[1-(3,4-dichlorophenyl)-2-methylsulfonylpropyl]hydrazine
CID 105281333
3-amino-2-(3,4-dichlorophenyl)-1-(3,4-dimethylphenyl)propan-1-ol
CID 65190424
1-amino-2-(2-bromophenyl)-4-methylsulfonylpentan-3-ol
CID 104522710
3-amino-2-(3,4-dichlorophenyl)-1-(2-methylphenyl)propan-1-ol
CID 65190727
3-amino-2-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)propan-1-ol
CID 65190367
3-amino-1-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)propan-1-ol
CID 65190626
3-amino-1-(3-chloro-4-fluorophenyl)-2-(3,4-dichlorophenyl)propan-1-ol
CID 82876687
3-amino-1-(3,4-dichlorophenyl)-1-(dimethylamino)propan-2-ol
CID 116911758
3-amino-N-[1-(3,4-dichlorophenyl)ethyl]-2-methylpropanamide
CID 62669661
3-amino-2-(3,4-dichlorophenyl)-1-(3,4-difluorophenyl)propan-1-ol
CID 65190263
2-(3,4-dichlorophenyl)-3-methylbutan-1-ol
CID 82082656

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(3,4-dichlorophenyl)-4-methylsulfonylpentan-3-ol?
The IUPAC name of 1-amino-2-(3,4-dichlorophenyl)-4-methylsulfonylpentan-3-ol (CID 104522693) is 1-amino-2-(3,4-dichlorophenyl)-4-methylsulfonylpentan-3-ol.
What is the SMILES notation for 1-amino-2-(3,4-dichlorophenyl)-4-methylsulfonylpentan-3-ol?
The canonical SMILES for 1-amino-2-(3,4-dichlorophenyl)-4-methylsulfonylpentan-3-ol is CC(C(O)C(CN)c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 1-amino-2-(3,4-dichlorophenyl)-4-methylsulfonylpentan-3-ol?
The InChIKey is NPXWBJZFAQKPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO3S/c1-7(19(2,17)18)12(16)9(6-15)8-3-4-10(13)11(14)5-8/h3-5,7,9,12,16H,6,15H2,1-2H3.
What are the key properties of 1-amino-2-(3,4-dichlorophenyl)-4-methylsulfonylpentan-3-ol?
1-amino-2-(3,4-dichlorophenyl)-4-methylsulfonylpentan-3-ol has a molecular weight of 326.25 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(3,4-dichlorophenyl)-4-methylsulfonylpentan-3-ol is sourced from PubChem (CID 104522693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).