2-aminoethyl 3-piperazin-1-ylpropane-1-sulfonate

C9H21N3O3S — CID 175146380

IUPAC2-aminoethyl 3-piperazin-1-ylpropane-1-sulfonate
SMILESNCCOS(=O)(=O)CCCN1CCNCC1
InChIInChI=1S/C9H21N3O3S/c10-2-8-15-16(13,14)9-1-5-12-6-3-11-4-7-12/h11H,1-10H2
InChIKeyPJRBNHYOJJJXKM-UHFFFAOYSA-N
MW251.35 g/mol
LogP-1.41
Rot. Bonds7

About 2-aminoethyl 3-piperazin-1-ylpropane-1-sulfonate

2-aminoethyl 3-piperazin-1-ylpropane-1-sulfonate (PubChem CID 175146380) has the molecular formula C9H21N3O3S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-aminoethyl 3-piperazin-1-ylpropane-1-sulfonate.

Molecular Properties

Compound Name2-aminoethyl 3-piperazin-1-ylpropane-1-sulfonate
PubChem CID175146380
Molecular FormulaC9H21N3O3S
Molecular Weight251.35 g/mol
Exact Mass251.13
IUPAC Name2-aminoethyl 3-piperazin-1-ylpropane-1-sulfonate
SMILESNCCOS(=O)(=O)CCCN1CCNCC1
InChIInChI=1S/C9H21N3O3S/c10-2-8-15-16(13,14)9-1-5-12-6-3-11-4-7-12/h11H,1-10H2
InChIKeyPJRBNHYOJJJXKM-UHFFFAOYSA-N
XLogP-1.41
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-piperazin-1-ylethanesulfonamide
CID 54595802
4-piperazin-1-ylbutan-1-amine;dihydrochloride
CID 139993876
2-piperazin-1-ylethanesulfonamide;hydrochloride
CID 86611202
5-piperazin-1-ylpentan-1-amine;hydrochloride
CID 86346240
methane;2-piperazin-1-ylethanamine
CID 160655027
1-(3-decylsulfonylpropyl)piperazine
CID 150001783
3-(1,4,8-triazacycloundec-1-yl)propan-1-amine
CID 142128574
4-(1,4-diazepan-1-yl)butan-1-amine
CID 64981149
2-[4-[2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]ethyl]piperazin-1-yl]ethanamine
CID 130322012
3-fluoro-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide;dihydrochloride
CID 119994508
N'-(3-aminopropyl)propane-1,3-diamine;3-piperazin-1-ylpropan-1-amine
CID 175297988
1-hydroxyethyl 2-piperazin-1-ylethanesulfonate
CID 87469546

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 3-piperazin-1-ylpropane-1-sulfonate?
The IUPAC name of 2-aminoethyl 3-piperazin-1-ylpropane-1-sulfonate (CID 175146380) is 2-aminoethyl 3-piperazin-1-ylpropane-1-sulfonate.
What is the SMILES notation for 2-aminoethyl 3-piperazin-1-ylpropane-1-sulfonate?
The canonical SMILES for 2-aminoethyl 3-piperazin-1-ylpropane-1-sulfonate is NCCOS(=O)(=O)CCCN1CCNCC1.
What is the InChIKey of 2-aminoethyl 3-piperazin-1-ylpropane-1-sulfonate?
The InChIKey is PJRBNHYOJJJXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O3S/c10-2-8-15-16(13,14)9-1-5-12-6-3-11-4-7-12/h11H,1-10H2.
What are the key properties of 2-aminoethyl 3-piperazin-1-ylpropane-1-sulfonate?
2-aminoethyl 3-piperazin-1-ylpropane-1-sulfonate has a molecular weight of 251.35 g/mol, XLogP of -1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 3-piperazin-1-ylpropane-1-sulfonate is sourced from PubChem (CID 175146380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).