3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonic acid

C15H24N2O8S2 — CID 142762335

IUPAC3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(CC(O)CS(=O)(=O)O)CC2)cc1OC
InChIInChI=1S/C15H24N2O8S2/c1-24-14-4-3-13(9-15(14)25-2)27(22,23)17-7-5-16(6-8-17)10-12(18)11-26(19,20)21/h3-4,9,12,18H,5-8,10-11H2,1-2H3,(H,19,20,21)
InChIKeyYDXBSDWABDLLON-UHFFFAOYSA-N
MW424.50 g/mol
LogP-0.74
Rot. Bonds8

About 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonic acid

3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonic acid (PubChem CID 142762335) has the molecular formula C15H24N2O8S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonic acid
PubChem CID142762335
Molecular FormulaC15H24N2O8S2
Molecular Weight424.50 g/mol
Exact Mass424.10
IUPAC Name3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(CC(O)CS(=O)(=O)O)CC2)cc1OC
InChIInChI=1S/C15H24N2O8S2/c1-24-14-4-3-13(9-15(14)25-2)27(22,23)17-7-5-16(6-8-17)10-12(18)11-26(19,20)21/h3-4,9,12,18H,5-8,10-11H2,1-2H3,(H,19,20,21)
InChIKeyYDXBSDWABDLLON-UHFFFAOYSA-N
XLogP-0.74
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium bis(3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonate)
CID 142762340
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 51260705
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine
CID 113073624
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-methylbutylsulfonyl)piperazine
CID 56549188
1-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17338184
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 19684649
1-(cyclohexylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17468522
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
CID 6952496
1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 9300907
1-[(2-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 9435627
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate
CID 2051856

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonic acid (CID 142762335) is 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonic acid is COc1ccc(S(=O)(=O)N2CCN(CC(O)CS(=O)(=O)O)CC2)cc1OC.
What is the InChIKey of 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonic acid?
The InChIKey is YDXBSDWABDLLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O8S2/c1-24-14-4-3-13(9-15(14)25-2)27(22,23)17-7-5-16(6-8-17)10-12(18)11-26(19,20)21/h3-4,9,12,18H,5-8,10-11H2,1-2H3,(H,19,20,21).
What are the key properties of 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonic acid?
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonic acid has a molecular weight of 424.50 g/mol, XLogP of -0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 142762335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).