3-amino-2-[2,4-bis(methylsulfonyl)phenyl]propan-1-ol

C11H17NO5S2 — CID 55161344

IUPAC3-amino-2-[2,4-bis(methylsulfonyl)phenyl]propan-1-ol
SMILESCS(=O)(=O)c1ccc(C(CN)CO)c(S(C)(=O)=O)c1
InChIInChI=1S/C11H17NO5S2/c1-18(14,15)9-3-4-10(8(6-12)7-13)11(5-9)19(2,16)17/h3-5,8,13H,6-7,12H2,1-2H3
InChIKeyBYTAITPOBLIAJV-UHFFFAOYSA-N
MW307.39 g/mol
LogP-0.47
Rot. Bonds5

About 3-amino-2-[2,4-bis(methylsulfonyl)phenyl]propan-1-ol

3-amino-2-[2,4-bis(methylsulfonyl)phenyl]propan-1-ol (PubChem CID 55161344) has the molecular formula C11H17NO5S2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-amino-2-[2,4-bis(methylsulfonyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name3-amino-2-[2,4-bis(methylsulfonyl)phenyl]propan-1-ol
PubChem CID55161344
Molecular FormulaC11H17NO5S2
Molecular Weight307.39 g/mol
Exact Mass307.05
IUPAC Name3-amino-2-[2,4-bis(methylsulfonyl)phenyl]propan-1-ol
SMILESCS(=O)(=O)c1ccc(C(CN)CO)c(S(C)(=O)=O)c1
InChIInChI=1S/C11H17NO5S2/c1-18(14,15)9-3-4-10(8(6-12)7-13)11(5-9)19(2,16)17/h3-5,8,13H,6-7,12H2,1-2H3
InChIKeyBYTAITPOBLIAJV-UHFFFAOYSA-N
XLogP-0.47
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2,4-bis(methylsulfonyl)phenyl]-4-methylpentan-2-one
CID 63196753
3-amino-1-(2-fluoro-4-methylsulfonylphenyl)propan-1-ol
CID 84803337
1-(2-chloro-4-methylsulfonylphenyl)ethane-1,2-diamine
CID 170894899
2,4-bis(methylsulfonyl)benzenethiol
CID 18512491
(2S)-2-[2,4-bis(methylsulfonyl)anilino]-3,3-dimethylbutan-1-ol
CID 96504192
2-(1-amino-3-hydroxypropan-2-yl)-N-propan-2-ylbenzenesulfonamide
CID 55161343
N-(1-aminopropan-2-yl)-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide
CID 119982877
2-amino-2-(4,5-dimethyl-2-methylsulfonylphenyl)ethanol
CID 117360588
2-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 115776360
1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine
CID 78954539
(2R)-2-amino-2-(4-methylsulfonylphenyl)ethanol;hydrochloride
CID 142503487
(2-amino-4-methylsulfonylphenyl)methanol
CID 139269655

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2,4-bis(methylsulfonyl)phenyl]propan-1-ol?
The IUPAC name of 3-amino-2-[2,4-bis(methylsulfonyl)phenyl]propan-1-ol (CID 55161344) is 3-amino-2-[2,4-bis(methylsulfonyl)phenyl]propan-1-ol.
What is the SMILES notation for 3-amino-2-[2,4-bis(methylsulfonyl)phenyl]propan-1-ol?
The canonical SMILES for 3-amino-2-[2,4-bis(methylsulfonyl)phenyl]propan-1-ol is CS(=O)(=O)c1ccc(C(CN)CO)c(S(C)(=O)=O)c1.
What is the InChIKey of 3-amino-2-[2,4-bis(methylsulfonyl)phenyl]propan-1-ol?
The InChIKey is BYTAITPOBLIAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S2/c1-18(14,15)9-3-4-10(8(6-12)7-13)11(5-9)19(2,16)17/h3-5,8,13H,6-7,12H2,1-2H3.
What are the key properties of 3-amino-2-[2,4-bis(methylsulfonyl)phenyl]propan-1-ol?
3-amino-2-[2,4-bis(methylsulfonyl)phenyl]propan-1-ol has a molecular weight of 307.39 g/mol, XLogP of -0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2,4-bis(methylsulfonyl)phenyl]propan-1-ol is sourced from PubChem (CID 55161344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).