(2R)-2-hydroxy-3-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-yl]propane-1-sulfonic acid

C15H22N2O7S — CID 2051367

IUPAC(2R)-2-hydroxy-3-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-yl]propane-1-sulfonic acid
SMILESO=C(COc1cccc(O)c1)N1CCN(C[C@@H](O)CS(=O)(=O)O)CC1
InChIInChI=1S/C15H22N2O7S/c18-12-2-1-3-14(8-12)24-10-15(20)17-6-4-16(5-7-17)9-13(19)11-25(21,22)23/h1-3,8,13,18-19H,4-7,9-11H2,(H,21,22,23)/t13-/m1/s1
InChIKeySAWVJBFXCKNEGK-CYBMUJFWSA-N
MW374.42 g/mol
LogP-0.84
Rot. Bonds7

About (2R)-2-hydroxy-3-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-yl]propane-1-sulfonic acid

(2R)-2-hydroxy-3-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-yl]propane-1-sulfonic acid (PubChem CID 2051367) has the molecular formula C15H22N2O7S and a molecular weight of 374.42 g/mol. Its IUPAC name is (2R)-2-hydroxy-3-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-2-hydroxy-3-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-yl]propane-1-sulfonic acid
PubChem CID2051367
Molecular FormulaC15H22N2O7S
Molecular Weight374.42 g/mol
Exact Mass374.11
IUPAC Name(2R)-2-hydroxy-3-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-yl]propane-1-sulfonic acid
SMILESO=C(COc1cccc(O)c1)N1CCN(C[C@@H](O)CS(=O)(=O)O)CC1
InChIInChI=1S/C15H22N2O7S/c18-12-2-1-3-14(8-12)24-10-15(20)17-6-4-16(5-7-17)9-13(19)11-25(21,22)23/h1-3,8,13,18-19H,4-7,9-11H2,(H,21,22,23)/t13-/m1/s1
InChIKeySAWVJBFXCKNEGK-CYBMUJFWSA-N
XLogP-0.84
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxyphenoxy)-1-piperidin-1-ylethanone
CID 43143553
hydron;1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-phenoxyethanone;chloride
CID 649806
2-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-ium-1-yl]ethanesulfonate
CID 2051318
2-(3-hydroxyphenoxy)-1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2052018
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(3-hydroxyphenoxy)ethanone
CID 2051838
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(3-hydroxyphenoxy)ethanone
CID 4741117
2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]acetic acid
CID 43521222
2-(3-hydroxyphenoxy)-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 164556804
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
(2S)-3-[4-(3-hydrazinyl-3-oxopropanoyl)piperazin-1-yl]-2-hydroxypropane-1-sulfonic acid
CID 2051357
2-(3-aminophenoxy)-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 61095265

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-3-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-yl]propane-1-sulfonic acid?
The IUPAC name of (2R)-2-hydroxy-3-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-yl]propane-1-sulfonic acid (CID 2051367) is (2R)-2-hydroxy-3-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for (2R)-2-hydroxy-3-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-yl]propane-1-sulfonic acid?
The canonical SMILES for (2R)-2-hydroxy-3-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-yl]propane-1-sulfonic acid is O=C(COc1cccc(O)c1)N1CCN(C[C@@H](O)CS(=O)(=O)O)CC1.
What is the InChIKey of (2R)-2-hydroxy-3-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-yl]propane-1-sulfonic acid?
The InChIKey is SAWVJBFXCKNEGK-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N2O7S/c18-12-2-1-3-14(8-12)24-10-15(20)17-6-4-16(5-7-17)9-13(19)11-25(21,22)23/h1-3,8,13,18-19H,4-7,9-11H2,(H,21,22,23)/t13-/m1/s1.
What are the key properties of (2R)-2-hydroxy-3-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-yl]propane-1-sulfonic acid?
(2R)-2-hydroxy-3-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-yl]propane-1-sulfonic acid has a molecular weight of 374.42 g/mol, XLogP of -0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-3-[4-[2-(3-hydroxyphenoxy)acetyl]piperazin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 2051367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).