4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzenesulfonic acid

C22H32N4O6S — CID 54224110

IUPAC4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzenesulfonic acid
SMILESCCCCCCCCC1(C2CNCCN2c2ccc(S(=O)(=O)O)cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C22H32N4O6S/c1-2-3-4-5-6-7-12-22(19(27)24-21(29)25-20(22)28)18-15-23-13-14-26(18)16-8-10-17(11-9-16)33(30,31)32/h8-11,18,23H,2-7,12-15H2,1H3,(H,30,31,32)(H2,24,25,27,28,29)
InChIKeyQEQSFVOOAPEDQP-UHFFFAOYSA-N
MW480.59 g/mol
LogP1.81
Rot. Bonds10

About 4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzenesulfonic acid

4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzenesulfonic acid (PubChem CID 54224110) has the molecular formula C22H32N4O6S and a molecular weight of 480.59 g/mol. Its IUPAC name is 4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzenesulfonic acid
PubChem CID54224110
Molecular FormulaC22H32N4O6S
Molecular Weight480.59 g/mol
Exact Mass480.20
IUPAC Name4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzenesulfonic acid
SMILESCCCCCCCCC1(C2CNCCN2c2ccc(S(=O)(=O)O)cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C22H32N4O6S/c1-2-3-4-5-6-7-12-22(19(27)24-21(29)25-20(22)28)18-15-23-13-14-26(18)16-8-10-17(11-9-16)33(30,31)32/h8-11,18,23H,2-7,12-15H2,1H3,(H,30,31,32)(H2,24,25,27,28,29)
InChIKeyQEQSFVOOAPEDQP-UHFFFAOYSA-N
XLogP1.81
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzoic acid
CID 54476658
5-decyl-5-[1-(4-nitrophenyl)piperazin-2-yl]-1,3-diazinane-2,4,6-trione
CID 54047031
5-octyl-5-[1-[4-(2H-triazol-4-yl)phenyl]piperazin-2-yl]-1,3-diazinane-2,4,6-trione
CID 54326016
4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-2-yl]benzamide
CID 67622810
4-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 54373489
2-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperazine
CID 62674069
benzenesulfonic acid;nonane
CID 158294552
4-[(4R)-3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 95704899
4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzenesulfonic acid
CID 24863836
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzenesulfonic acid?
The IUPAC name of 4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzenesulfonic acid (CID 54224110) is 4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzenesulfonic acid is CCCCCCCCC1(C2CNCCN2c2ccc(S(=O)(=O)O)cc2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzenesulfonic acid?
The InChIKey is QEQSFVOOAPEDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6S/c1-2-3-4-5-6-7-12-22(19(27)24-21(29)25-20(22)28)18-15-23-13-14-26(18)16-8-10-17(11-9-16)33(30,31)32/h8-11,18,23H,2-7,12-15H2,1H3,(H,30,31,32)(H2,24,25,27,28,29).
What are the key properties of 4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzenesulfonic acid?
4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzenesulfonic acid has a molecular weight of 480.59 g/mol, XLogP of 1.81, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzenesulfonic acid is sourced from PubChem (CID 54224110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).