2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-ethylsulfonylbutanoic acid

C14H21NO8S2 — CID 108781283

IUPAC2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(NS(=O)(=O)c1cc(OC)ccc1OC)C(=O)O
InChIInChI=1S/C14H21NO8S2/c1-4-24(18,19)8-7-11(14(16)17)15-25(20,21)13-9-10(22-2)5-6-12(13)23-3/h5-6,9,11,15H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyZHSVWCQMOSXMNX-UHFFFAOYSA-N
MW395.46 g/mol
LogP0.26
Rot. Bonds10

About 2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-ethylsulfonylbutanoic acid

2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-ethylsulfonylbutanoic acid (PubChem CID 108781283) has the molecular formula C14H21NO8S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-ethylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-ethylsulfonylbutanoic acid
PubChem CID108781283
Molecular FormulaC14H21NO8S2
Molecular Weight395.46 g/mol
Exact Mass395.07
IUPAC Name2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(NS(=O)(=O)c1cc(OC)ccc1OC)C(=O)O
InChIInChI=1S/C14H21NO8S2/c1-4-24(18,19)8-7-11(14(16)17)15-25(20,21)13-9-10(22-2)5-6-12(13)23-3/h5-6,9,11,15H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyZHSVWCQMOSXMNX-UHFFFAOYSA-N
XLogP0.26
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244972
(2S)-5-amino-2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-oxopentanoic acid
CID 9403870
2-[(2,4-dimethoxyphenyl)sulfonylamino]pentanoic acid
CID 43631181
(2S)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 9115180
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]pentanoic acid
CID 43631274
2-[(2-methoxy-5-methylsulfonylphenyl)sulfonylamino]pentanoic acid
CID 120820494
(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]hexanoic acid
CID 104934669
2,5-dimethoxy-N-pentan-2-ylbenzenesulfonamide
CID 2954841
(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-N-ethylpropanamide
CID 9264822
(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 9115181
2-[(2,5-dimethoxyphenyl)sulfonylamino]-2-phenylacetic acid
CID 86776629
ethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate
CID 5010520

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-ethylsulfonylbutanoic acid?
The IUPAC name of 2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-ethylsulfonylbutanoic acid (CID 108781283) is 2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-ethylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-ethylsulfonylbutanoic acid?
The canonical SMILES for 2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-ethylsulfonylbutanoic acid is CCS(=O)(=O)CCC(NS(=O)(=O)c1cc(OC)ccc1OC)C(=O)O.
What is the InChIKey of 2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-ethylsulfonylbutanoic acid?
The InChIKey is ZHSVWCQMOSXMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO8S2/c1-4-24(18,19)8-7-11(14(16)17)15-25(20,21)13-9-10(22-2)5-6-12(13)23-3/h5-6,9,11,15H,4,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-ethylsulfonylbutanoic acid?
2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-ethylsulfonylbutanoic acid has a molecular weight of 395.46 g/mol, XLogP of 0.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-ethylsulfonylbutanoic acid is sourced from PubChem (CID 108781283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).