3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate

C23H25ClN4O4S — CID 169094567

IUPAC3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESO=c1c(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c([O-])[n+](CC2CC2)c2ccccn12
InChIInChI=1S/C23H25ClN4O4S/c24-18-6-8-19(9-7-18)33(31,32)26-13-11-25(12-14-26)16-20-22(29)27-10-2-1-3-21(27)28(23(20)30)15-17-4-5-17/h1-3,6-10,17H,4-5,11-16H2
InChIKeyRQYPKHZLMWOOQJ-UHFFFAOYSA-N
MW489.00 g/mol
LogP1.23
Rot. Bonds6

About 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate

3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (PubChem CID 169094567) has the molecular formula C23H25ClN4O4S and a molecular weight of 489.00 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
PubChem CID169094567
Molecular FormulaC23H25ClN4O4S
Molecular Weight489.00 g/mol
Exact Mass488.13
IUPAC Name3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESO=c1c(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c([O-])[n+](CC2CC2)c2ccccn12
InChIInChI=1S/C23H25ClN4O4S/c24-18-6-8-19(9-7-18)33(31,32)26-13-11-25(12-14-26)16-20-22(29)27-10-2-1-3-21(27)28(23(20)30)15-17-4-5-17/h1-3,6-10,17H,4-5,11-16H2
InChIKeyRQYPKHZLMWOOQJ-UHFFFAOYSA-N
XLogP1.23
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
CID 169094570
2-hydroxy-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one
CID 169094595
1-benzyl-3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
CID 169094593
4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2108028
1-[(2-bromophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 1122511
1-(benzenesulfonyl)-4-[(2,6-dichlorophenyl)methyl]piperazine
CID 8743546
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
CID 175914375
1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 8747347
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 22197062
1-(4-chlorophenyl)sulfonyl-4-[(5-chlorothiophen-2-yl)methyl]piperazine
CID 9301421
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-4-phenyl-1,3-thiazole
CID 30463446
1-(4-chlorophenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17366247

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The IUPAC name of 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (CID 169094567) is 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The canonical SMILES for 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate is O=c1c(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c([O-])[n+](CC2CC2)c2ccccn12.
What is the InChIKey of 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The InChIKey is RQYPKHZLMWOOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4S/c24-18-6-8-19(9-7-18)33(31,32)26-13-11-25(12-14-26)16-20-22(29)27-10-2-1-3-21(27)28(23(20)30)15-17-4-5-17/h1-3,6-10,17H,4-5,11-16H2.
What are the key properties of 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate has a molecular weight of 489.00 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate is sourced from PubChem (CID 169094567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).