2-chloro-1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanone

C24H25ClN4O6S — CID 11168580

IUPAC2-chloro-1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanone
SMILESCOc1nc2ccccc2cc1C(=O)C(Cl)c1cc(CN2CCN(S(C)(=O)=O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H25ClN4O6S/c1-35-24-19(14-17-5-3-4-6-20(17)26-24)23(30)22(25)18-13-16(7-8-21(18)29(31)32)15-27-9-11-28(12-10-27)36(2,33)34/h3-8,13-14,22H,9-12,15H2,1-2H3
InChIKeyOPLHHZVUEHCRCC-UHFFFAOYSA-N
MW533.01 g/mol
LogP3.39
Rot. Bonds8

About 2-chloro-1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanone

2-chloro-1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanone (PubChem CID 11168580) has the molecular formula C24H25ClN4O6S and a molecular weight of 533.01 g/mol. Its IUPAC name is 2-chloro-1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name2-chloro-1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanone
PubChem CID11168580
Molecular FormulaC24H25ClN4O6S
Molecular Weight533.01 g/mol
Exact Mass532.12
IUPAC Name2-chloro-1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanone
SMILESCOc1nc2ccccc2cc1C(=O)C(Cl)c1cc(CN2CCN(S(C)(=O)=O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H25ClN4O6S/c1-35-24-19(14-17-5-3-4-6-20(17)26-24)23(30)22(25)18-13-16(7-8-21(18)29(31)32)15-27-9-11-28(12-10-27)36(2,33)34/h3-8,13-14,22H,9-12,15H2,1-2H3
InChIKeyOPLHHZVUEHCRCC-UHFFFAOYSA-N
XLogP3.39
TPSA122.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.01
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2-methoxy-3-[(E)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethenyl]quinoline
CID 11271626
1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanol
CID 142981837
2-methoxy-3-[(E)-2-[2-nitro-5-[(4-sulfanylpiperazin-1-yl)methyl]phenyl]ethenyl]quinoline
CID 142981829
2-methoxy-3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]quinoline;1-methylsulfonylpiperazine
CID 91400666
1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
CID 4767728
1-[(2-methoxy-4-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 171690317
methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
CID 27128637
1-[(4-methoxyphenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 9130212
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 1148260
N-(2-methoxy-5-nitrophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43923825
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
CID 19536109

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanone?
The IUPAC name of 2-chloro-1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanone (CID 11168580) is 2-chloro-1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanone.
What is the SMILES notation for 2-chloro-1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanone?
The canonical SMILES for 2-chloro-1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanone is COc1nc2ccccc2cc1C(=O)C(Cl)c1cc(CN2CCN(S(C)(=O)=O)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanone?
The InChIKey is OPLHHZVUEHCRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O6S/c1-35-24-19(14-17-5-3-4-6-20(17)26-24)23(30)22(25)18-13-16(7-8-21(18)29(31)32)15-27-9-11-28(12-10-27)36(2,33)34/h3-8,13-14,22H,9-12,15H2,1-2H3.
What are the key properties of 2-chloro-1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanone?
2-chloro-1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanone has a molecular weight of 533.01 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanone is sourced from PubChem (CID 11168580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).