2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one

C18H16ClN5O5S — CID 46560149

IUPAC2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)nc2ccccn12
InChIInChI=1S/C18H16ClN5O5S/c19-13-4-3-5-14(12-13)30(28,29)22-10-8-21(9-11-22)17-16(24(26)27)18(25)23-7-2-1-6-15(23)20-17/h1-7,12H,8-11H2
InChIKeyIRVRUQVKASGONS-UHFFFAOYSA-N
MW449.88 g/mol
LogP1.77
Rot. Bonds4

About 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 46560149) has the molecular formula C18H16ClN5O5S and a molecular weight of 449.88 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID46560149
Molecular FormulaC18H16ClN5O5S
Molecular Weight449.88 g/mol
Exact Mass449.06
IUPAC Name2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)nc2ccccn12
InChIInChI=1S/C18H16ClN5O5S/c19-13-4-3-5-14(12-13)30(28,29)22-10-8-21(9-11-22)17-16(24(26)27)18(25)23-7-2-1-6-15(23)20-17/h1-7,12H,8-11H2
InChIKeyIRVRUQVKASGONS-UHFFFAOYSA-N
XLogP1.77
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.88
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46560132
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]imidazo[1,2-a]pyridine-3-carbonitrile
CID 133462898
3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 55523228
2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46571497
1-(3-chlorophenyl)sulfonyl-4-phenylpiperazine
CID 2481211
N-(2,6-dimethylphenyl)-2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]acetamide
CID 55522816
2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 42954841
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133334788
2-(3,5-dichlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 55522452
1-(3-chlorophenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)piperazine
CID 9111621
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 9111616
2-[4-(2-fluoroanilino)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133322767

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 46560149) is 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)nc2ccccn12.
What is the InChIKey of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is IRVRUQVKASGONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O5S/c19-13-4-3-5-14(12-13)30(28,29)22-10-8-21(9-11-22)17-16(24(26)27)18(25)23-7-2-1-6-15(23)20-17/h1-7,12H,8-11H2.
What are the key properties of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 449.88 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 46560149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).