3-amino-4-methoxy-1-(4-methylsulfonylphenyl)butan-1-ol

C12H19NO4S — CID 112629926

IUPAC3-amino-4-methoxy-1-(4-methylsulfonylphenyl)butan-1-ol
SMILESCOCC(N)CC(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO4S/c1-17-8-10(13)7-12(14)9-3-5-11(6-4-9)18(2,15)16/h3-6,10,12,14H,7-8,13H2,1-2H3
InChIKeyNMMVAKOKARXWMS-UHFFFAOYSA-N
MW273.35 g/mol
LogP0.49
Rot. Bonds6

About 3-amino-4-methoxy-1-(4-methylsulfonylphenyl)butan-1-ol

3-amino-4-methoxy-1-(4-methylsulfonylphenyl)butan-1-ol (PubChem CID 112629926) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 3-amino-4-methoxy-1-(4-methylsulfonylphenyl)butan-1-ol.

Molecular Properties

Compound Name3-amino-4-methoxy-1-(4-methylsulfonylphenyl)butan-1-ol
PubChem CID112629926
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name3-amino-4-methoxy-1-(4-methylsulfonylphenyl)butan-1-ol
SMILESCOCC(N)CC(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO4S/c1-17-8-10(13)7-12(14)9-3-5-11(6-4-9)18(2,15)16/h3-6,10,12,14H,7-8,13H2,1-2H3
InChIKeyNMMVAKOKARXWMS-UHFFFAOYSA-N
XLogP0.49
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-methoxy-1-phenylbutan-1-ol
CID 112704167
3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-ol
CID 112629915
amino-(4-methylsulfonylphenyl)methanol
CID 116939660
2-bromo-1-(4-methylsulfonylphenyl)ethanol
CID 13337385
2-[(1-methoxy-2-methylpropan-2-yl)amino]-1-(4-methylsulfonylphenyl)ethanol
CID 115609423
(1R,2S)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol
CID 12936087
(2S)-2-amino-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 69143338
1-(4-methylsulfonylphenyl)-2-phenylethanol
CID 19073233
methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate
CID 171238940
3-amino-1-(4-chlorophenyl)-5-methoxypentan-1-ol
CID 103967403
2-methoxy-1-(3-methylsulfonylphenyl)ethanol
CID 115819101
2-methoxyethyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]azanium
CID 6991958

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-1-(4-methylsulfonylphenyl)butan-1-ol?
The IUPAC name of 3-amino-4-methoxy-1-(4-methylsulfonylphenyl)butan-1-ol (CID 112629926) is 3-amino-4-methoxy-1-(4-methylsulfonylphenyl)butan-1-ol.
What is the SMILES notation for 3-amino-4-methoxy-1-(4-methylsulfonylphenyl)butan-1-ol?
The canonical SMILES for 3-amino-4-methoxy-1-(4-methylsulfonylphenyl)butan-1-ol is COCC(N)CC(O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-amino-4-methoxy-1-(4-methylsulfonylphenyl)butan-1-ol?
The InChIKey is NMMVAKOKARXWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-17-8-10(13)7-12(14)9-3-5-11(6-4-9)18(2,15)16/h3-6,10,12,14H,7-8,13H2,1-2H3.
What are the key properties of 3-amino-4-methoxy-1-(4-methylsulfonylphenyl)butan-1-ol?
3-amino-4-methoxy-1-(4-methylsulfonylphenyl)butan-1-ol has a molecular weight of 273.35 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-1-(4-methylsulfonylphenyl)butan-1-ol is sourced from PubChem (CID 112629926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).