1-piperazin-1-ylpentane-1-sulfonic acid

C9H20N2O3S — CID 139490607

IUPAC1-piperazin-1-ylpentane-1-sulfonic acid
SMILESCCCCC(N1CCNCC1)S(=O)(=O)O
InChIInChI=1S/C9H20N2O3S/c1-2-3-4-9(15(12,13)14)11-7-5-10-6-8-11/h9-10H,2-8H2,1H3,(H,12,13,14)
InChIKeyCQYPVCWZIAFFHN-UHFFFAOYSA-N
MW236.34 g/mol
LogP0.30
Rot. Bonds5

About 1-piperazin-1-ylpentane-1-sulfonic acid

1-piperazin-1-ylpentane-1-sulfonic acid (PubChem CID 139490607) has the molecular formula C9H20N2O3S and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-piperazin-1-ylpentane-1-sulfonic acid.

Molecular Properties

Compound Name1-piperazin-1-ylpentane-1-sulfonic acid
PubChem CID139490607
Molecular FormulaC9H20N2O3S
Molecular Weight236.34 g/mol
Exact Mass236.12
IUPAC Name1-piperazin-1-ylpentane-1-sulfonic acid
SMILESCCCCC(N1CCNCC1)S(=O)(=O)O
InChIInChI=1S/C9H20N2O3S/c1-2-3-4-9(15(12,13)14)11-7-5-10-6-8-11/h9-10H,2-8H2,1H3,(H,12,13,14)
InChIKeyCQYPVCWZIAFFHN-UHFFFAOYSA-N
XLogP0.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-piperazin-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid
CID 175439279
3-ethyl-5-hydroxy-1-piperazin-1-ylhexane-1-sulfonic acid
CID 175177937
2-methyl-1-piperazin-1-ylhexan-1-one
CID 53216088
1-piperazin-1-ylethanol;propane-1-sulfonic acid
CID 22495055
1-heptan-2-ylpiperazine
CID 61464712
2-(1,4-diazepan-1-yl)hexan-1-ol
CID 61352767
2-(2-piperazin-1-ylethyl)hexanoic acid
CID 142749407
dodecanoic acid;1-propan-2-ylpiperazine
CID 175450596
2-(piperazine-1-carbonyl)hexanamide
CID 154250198
2-hydroxy-1-piperazin-1-ylpropane-1-sulfonic acid
CID 19008585
N-butyl-N-methyl-2-piperazin-1-ylpropanamide
CID 43130649
N,N-diethyl-2-oxo-2-piperazin-1-ylethanesulfonamide;hydrochloride
CID 119403914

Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-ylpentane-1-sulfonic acid?
The IUPAC name of 1-piperazin-1-ylpentane-1-sulfonic acid (CID 139490607) is 1-piperazin-1-ylpentane-1-sulfonic acid.
What is the SMILES notation for 1-piperazin-1-ylpentane-1-sulfonic acid?
The canonical SMILES for 1-piperazin-1-ylpentane-1-sulfonic acid is CCCCC(N1CCNCC1)S(=O)(=O)O.
What is the InChIKey of 1-piperazin-1-ylpentane-1-sulfonic acid?
The InChIKey is CQYPVCWZIAFFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O3S/c1-2-3-4-9(15(12,13)14)11-7-5-10-6-8-11/h9-10H,2-8H2,1H3,(H,12,13,14).
What are the key properties of 1-piperazin-1-ylpentane-1-sulfonic acid?
1-piperazin-1-ylpentane-1-sulfonic acid has a molecular weight of 236.34 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-ylpentane-1-sulfonic acid is sourced from PubChem (CID 139490607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).