4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid

C10H15N3O3S — CID 102538690

IUPAC4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid
SMILESCN1CCN(c2ccncc2S(=O)(=O)O)CC1
InChIInChI=1S/C10H15N3O3S/c1-12-4-6-13(7-5-12)9-2-3-11-8-10(9)17(14,15)16/h2-3,8H,4-7H2,1H3,(H,14,15,16)
InChIKeyDNFUEJVJLCENRE-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.08
Rot. Bonds2

About 4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid

4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid (PubChem CID 102538690) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid
PubChem CID102538690
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid
SMILESCN1CCN(c2ccncc2S(=O)(=O)O)CC1
InChIInChI=1S/C10H15N3O3S/c1-12-4-6-13(7-5-12)9-2-3-11-8-10(9)17(14,15)16/h2-3,8H,4-7H2,1H3,(H,14,15,16)
InChIKeyDNFUEJVJLCENRE-UHFFFAOYSA-N
XLogP0.08
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-4-(4-methylpiperazin-1-yl)pyridine-3-sulfonamide
CID 45034390
N-methyl-4-(4-propan-2-ylpiperazin-1-yl)pyridine-3-sulfonamide
CID 901903
4-(5-methyl-3-oxo-1H-pyrazol-2-yl)pyridine-3-sulfonic acid
CID 87143331
3-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carbothioamide
CID 113269527
2-cyano-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]acetamide
CID 86720900
ethyl 4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazine-1-carboxylate
CID 1214448
[4-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]methanol
CID 81237350
[1-(3-amino-4-pyridinyl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 90205765
4-(4-tert-butylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 81233072
4-(4-ethylsulfonylpiperazin-1-yl)pyridine-3-carboxamide
CID 133443019
1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133335378
1-ethyl-4-[(4-piperazin-1-yl-3-pyridinyl)sulfonyl]piperazine
CID 102538674

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid?
The IUPAC name of 4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid (CID 102538690) is 4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid is CN1CCN(c2ccncc2S(=O)(=O)O)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid?
The InChIKey is DNFUEJVJLCENRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-12-4-6-13(7-5-12)9-2-3-11-8-10(9)17(14,15)16/h2-3,8H,4-7H2,1H3,(H,14,15,16).
What are the key properties of 4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid?
4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid has a molecular weight of 257.31 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid is sourced from PubChem (CID 102538690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).