1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one

C18H19N5O8S — CID 55402210

IUPAC1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)CC1
InChIInChI=1S/C18H19N5O8S/c1-13-2-3-14(22(26)27)10-16(13)32(30,31)21-8-6-19(7-9-21)18(25)12-20-11-15(23(28)29)4-5-17(20)24/h2-5,10-11H,6-9,12H2,1H3
InChIKeyXIKGDYFQFOKFQA-UHFFFAOYSA-N
MW465.44 g/mol
LogP0.51
Rot. Bonds6

About 1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one

1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one (PubChem CID 55402210) has the molecular formula C18H19N5O8S and a molecular weight of 465.44 g/mol. Its IUPAC name is 1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one
PubChem CID55402210
Molecular FormulaC18H19N5O8S
Molecular Weight465.44 g/mol
Exact Mass465.10
IUPAC Name1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)CC1
InChIInChI=1S/C18H19N5O8S/c1-13-2-3-14(22(26)27)10-16(13)32(30,31)21-8-6-19(7-9-21)18(25)12-20-11-15(23(28)29)4-5-17(20)24/h2-5,10-11H,6-9,12H2,1H3
InChIKeyXIKGDYFQFOKFQA-UHFFFAOYSA-N
XLogP0.51
TPSA165.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

5-nitro-1-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 55733147
2-ethoxy-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9496358
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26868406
2,2-dimethyl-N-[3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]propanamide
CID 38118084
3-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496361
2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 38118061
4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride
CID 120558885
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 38085460
2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203624
2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55437581
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 43009358
2-(2,4-dichlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868377

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one (CID 55402210) is 1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)CC1.
What is the InChIKey of 1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one?
The InChIKey is XIKGDYFQFOKFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O8S/c1-13-2-3-14(22(26)27)10-16(13)32(30,31)21-8-6-19(7-9-21)18(25)12-20-11-15(23(28)29)4-5-17(20)24/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one?
1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one has a molecular weight of 465.44 g/mol, XLogP of 0.51, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one is sourced from PubChem (CID 55402210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).