3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide

C11H15NO5S — CID 171899451

IUPAC3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide
SMILESCS(=O)(=O)c1ccccc1C(O)C(O)CC(N)=O
InChIInChI=1S/C11H15NO5S/c1-18(16,17)9-5-3-2-4-7(9)11(15)8(13)6-10(12)14/h2-5,8,11,13,15H,6H2,1H3,(H2,12,14)
InChIKeyLMSQXRVULZSIGP-UHFFFAOYSA-N
MW273.31 g/mol
LogP-0.64
Rot. Bonds5

About 3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide

3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide (PubChem CID 171899451) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide.

Molecular Properties

Compound Name3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide
PubChem CID171899451
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide
SMILESCS(=O)(=O)c1ccccc1C(O)C(O)CC(N)=O
InChIInChI=1S/C11H15NO5S/c1-18(16,17)9-5-3-2-4-7(9)11(15)8(13)6-10(12)14/h2-5,8,11,13,15H,6H2,1H3,(H2,12,14)
InChIKeyLMSQXRVULZSIGP-UHFFFAOYSA-N
XLogP-0.64
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol
CID 171881534
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanamide
CID 171898729
3-[2,6-bis(methylsulfonyl)phenyl]pentanediamide
CID 20546233
3,4-dihydroxy-4-naphthalen-1-ylbutanamide
CID 171899361
methyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171896022
ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171897814
benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate
CID 171856199
4-(2-amino-3-methylphenyl)-3,4-dihydroxybutanamide
CID 171898907
3,4-dihydroxy-4-(2-hydroxy-3-methoxyphenyl)butanamide
CID 171899043
benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate
CID 171888702
3,4-dihydroxy-4-phenylbutanamide
CID 171898569
4-(4-amino-2,3-dimethylphenyl)-3,4-dihydroxybutanamide
CID 171899234

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide?
The IUPAC name of 3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide (CID 171899451) is 3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide.
What is the SMILES notation for 3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide?
The canonical SMILES for 3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide is CS(=O)(=O)c1ccccc1C(O)C(O)CC(N)=O.
What is the InChIKey of 3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide?
The InChIKey is LMSQXRVULZSIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-18(16,17)9-5-3-2-4-7(9)11(15)8(13)6-10(12)14/h2-5,8,11,13,15H,6H2,1H3,(H2,12,14).
What are the key properties of 3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide?
3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide has a molecular weight of 273.31 g/mol, XLogP of -0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide is sourced from PubChem (CID 171899451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).