2-hydroxy-2-oxoacetate;1-(4-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazin-4-ium

C18H20N4O8S — CID 44661394

IUPAC2-hydroxy-2-oxoacetate;1-(4-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazin-4-ium
SMILESO=C([O-])C(=O)O.O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1
InChIInChI=1S/C16H18N4O4S.C2H2O4/c21-20(22)15-1-3-16(4-2-15)25(23,24)19-11-9-18(10-12-19)13-14-5-7-17-8-6-14;3-1(4)2(5)6/h1-8H,9-13H2;(H,3,4)(H,5,6)
InChIKeyUWMBUCHYNZDUIP-UHFFFAOYSA-N
MW452.45 g/mol
LogP-2.10
Rot. Bonds5

About 2-hydroxy-2-oxoacetate;1-(4-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazin-4-ium

2-hydroxy-2-oxoacetate;1-(4-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazin-4-ium (PubChem CID 44661394) has the molecular formula C18H20N4O8S and a molecular weight of 452.45 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;1-(4-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazin-4-ium.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;1-(4-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazin-4-ium
PubChem CID44661394
Molecular FormulaC18H20N4O8S
Molecular Weight452.45 g/mol
Exact Mass452.10
IUPAC Name2-hydroxy-2-oxoacetate;1-(4-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazin-4-ium
SMILESO=C([O-])C(=O)O.O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1
InChIInChI=1S/C16H18N4O4S.C2H2O4/c21-20(22)15-1-3-16(4-2-15)25(23,24)19-11-9-18(10-12-19)13-14-5-7-17-8-6-14;3-1(4)2(5)6/h1-8H,9-13H2;(H,3,4)(H,5,6)
InChIKeyUWMBUCHYNZDUIP-UHFFFAOYSA-N
XLogP-2.10
TPSA175.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 5-2.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium
CID 4745770
2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9226217
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
1-[(4-nitrophenyl)methyl]-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium
CID 8748116
1-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 2168992
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4739020
1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium
CID 4743473
(5-nitro-2-pyrrolidin-1-ylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226307
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 8743531
2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-1-methyl-5-nitrobenzimidazole
CID 7909495
1-(3-nitrophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 3230707

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;1-(4-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazin-4-ium?
The IUPAC name of 2-hydroxy-2-oxoacetate;1-(4-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazin-4-ium (CID 44661394) is 2-hydroxy-2-oxoacetate;1-(4-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazin-4-ium.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;1-(4-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazin-4-ium?
The canonical SMILES for 2-hydroxy-2-oxoacetate;1-(4-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazin-4-ium is O=C([O-])C(=O)O.O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1.
What is the InChIKey of 2-hydroxy-2-oxoacetate;1-(4-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazin-4-ium?
The InChIKey is UWMBUCHYNZDUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S.C2H2O4/c21-20(22)15-1-3-16(4-2-15)25(23,24)19-11-9-18(10-12-19)13-14-5-7-17-8-6-14;3-1(4)2(5)6/h1-8H,9-13H2;(H,3,4)(H,5,6).
What are the key properties of 2-hydroxy-2-oxoacetate;1-(4-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazin-4-ium?
2-hydroxy-2-oxoacetate;1-(4-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazin-4-ium has a molecular weight of 452.45 g/mol, XLogP of -2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;1-(4-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazin-4-ium is sourced from PubChem (CID 44661394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).