2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid

C12H17NO7S — CID 61244059

IUPAC2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
SMILESCOc1ccc(S(=O)(=O)NC(CCO)C(=O)O)cc1OC
InChIInChI=1S/C12H17NO7S/c1-19-10-4-3-8(7-11(10)20-2)21(17,18)13-9(5-6-14)12(15)16/h3-4,7,9,13-14H,5-6H2,1-2H3,(H,15,16)
InChIKeyKKSDGFCFSNXNRA-UHFFFAOYSA-N
MW319.34 g/mol
LogP-0.18
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid

2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid (PubChem CID 61244059) has the molecular formula C12H17NO7S and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
PubChem CID61244059
Molecular FormulaC12H17NO7S
Molecular Weight319.34 g/mol
Exact Mass319.07
IUPAC Name2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
SMILESCOc1ccc(S(=O)(=O)NC(CCO)C(=O)O)cc1OC
InChIInChI=1S/C12H17NO7S/c1-19-10-4-3-8(7-11(10)20-2)21(17,18)13-9(5-6-14)12(15)16/h3-4,7,9,13-14H,5-6H2,1-2H3,(H,15,16)
InChIKeyKKSDGFCFSNXNRA-UHFFFAOYSA-N
XLogP-0.18
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(3-fluoro-4-methoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933823
(2S)-6-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]hexanoic acid
CID 69227886
2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244972
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 104934935
(2R)-2-[(3-fluoro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933822
5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid
CID 102552943
(2R)-4-hydroxy-2-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
CID 107824095
(2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid
CID 20649417
2-[(3-fluoro-4-methoxyphenyl)sulfonylamino]butanoic acid
CID 43415053
(2R)-2-[(4-tert-butylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933793
3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid
CID 43081378
2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244974

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid (CID 61244059) is 2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid is COc1ccc(S(=O)(=O)NC(CCO)C(=O)O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid?
The InChIKey is KKSDGFCFSNXNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO7S/c1-19-10-4-3-8(7-11(10)20-2)21(17,18)13-9(5-6-14)12(15)16/h3-4,7,9,13-14H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid?
2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid has a molecular weight of 319.34 g/mol, XLogP of -0.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 61244059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).