3-[4-[(2R)-2-hydroxy-3-sulfonatopropyl]piperazin-4-ium-1-carbonyl]benzoate

C15H19N2O7S- — CID 2051386

IUPAC3-[4-[(2R)-2-hydroxy-3-sulfonatopropyl]piperazin-4-ium-1-carbonyl]benzoate
SMILESO=C([O-])c1cccc(C(=O)N2CC[NH+](C[C@@H](O)CS(=O)(=O)[O-])CC2)c1
InChIInChI=1S/C15H20N2O7S/c18-13(10-25(22,23)24)9-16-4-6-17(7-5-16)14(19)11-2-1-3-12(8-11)15(20)21/h1-3,8,13,18H,4-7,9-10H2,(H,20,21)(H,22,23,24)/p-1/t13-/m1/s1
InChIKeyAJIGYZZQIHRLJT-CYBMUJFWSA-M
MW371.39 g/mol
LogP-3.70
Rot. Bonds6

About 3-[4-[(2R)-2-hydroxy-3-sulfonatopropyl]piperazin-4-ium-1-carbonyl]benzoate

3-[4-[(2R)-2-hydroxy-3-sulfonatopropyl]piperazin-4-ium-1-carbonyl]benzoate (PubChem CID 2051386) has the molecular formula C15H19N2O7S- and a molecular weight of 371.39 g/mol. Its IUPAC name is 3-[4-[(2R)-2-hydroxy-3-sulfonatopropyl]piperazin-4-ium-1-carbonyl]benzoate.

Molecular Properties

Compound Name3-[4-[(2R)-2-hydroxy-3-sulfonatopropyl]piperazin-4-ium-1-carbonyl]benzoate
PubChem CID2051386
Molecular FormulaC15H19N2O7S-
Molecular Weight371.39 g/mol
Exact Mass371.09
IUPAC Name3-[4-[(2R)-2-hydroxy-3-sulfonatopropyl]piperazin-4-ium-1-carbonyl]benzoate
SMILESO=C([O-])c1cccc(C(=O)N2CC[NH+](C[C@@H](O)CS(=O)(=O)[O-])CC2)c1
InChIInChI=1S/C15H20N2O7S/c18-13(10-25(22,23)24)9-16-4-6-17(7-5-16)14(19)11-2-1-3-12(8-11)15(20)21/h1-3,8,13,18H,4-7,9-10H2,(H,20,21)(H,22,23,24)/p-1/t13-/m1/s1
InChIKeyAJIGYZZQIHRLJT-CYBMUJFWSA-M
XLogP-3.70
TPSA142.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 5-3.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-yl]-phenylmethanone;2-hydroxy-2-oxoacetate
CID 44891600
3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 2052004
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9105671
(3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone
CID 4743763
[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 6968803
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
(3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride
CID 18531723
(4-benzhydrylpiperazin-4-ium-1-yl)-[3-(methoxymethyl)phenyl]methanone
CID 9041223
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371
3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzoate
CID 2050617
(4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride
CID 43834597
[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride
CID 43834277

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-2-hydroxy-3-sulfonatopropyl]piperazin-4-ium-1-carbonyl]benzoate?
The IUPAC name of 3-[4-[(2R)-2-hydroxy-3-sulfonatopropyl]piperazin-4-ium-1-carbonyl]benzoate (CID 2051386) is 3-[4-[(2R)-2-hydroxy-3-sulfonatopropyl]piperazin-4-ium-1-carbonyl]benzoate.
What is the SMILES notation for 3-[4-[(2R)-2-hydroxy-3-sulfonatopropyl]piperazin-4-ium-1-carbonyl]benzoate?
The canonical SMILES for 3-[4-[(2R)-2-hydroxy-3-sulfonatopropyl]piperazin-4-ium-1-carbonyl]benzoate is O=C([O-])c1cccc(C(=O)N2CC[NH+](C[C@@H](O)CS(=O)(=O)[O-])CC2)c1.
What is the InChIKey of 3-[4-[(2R)-2-hydroxy-3-sulfonatopropyl]piperazin-4-ium-1-carbonyl]benzoate?
The InChIKey is AJIGYZZQIHRLJT-CYBMUJFWSA-M. The full InChI is InChI=1S/C15H20N2O7S/c18-13(10-25(22,23)24)9-16-4-6-17(7-5-16)14(19)11-2-1-3-12(8-11)15(20)21/h1-3,8,13,18H,4-7,9-10H2,(H,20,21)(H,22,23,24)/p-1/t13-/m1/s1.
What are the key properties of 3-[4-[(2R)-2-hydroxy-3-sulfonatopropyl]piperazin-4-ium-1-carbonyl]benzoate?
3-[4-[(2R)-2-hydroxy-3-sulfonatopropyl]piperazin-4-ium-1-carbonyl]benzoate has a molecular weight of 371.39 g/mol, XLogP of -3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-2-hydroxy-3-sulfonatopropyl]piperazin-4-ium-1-carbonyl]benzoate is sourced from PubChem (CID 2051386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).