2-methoxy-3-[(E)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethenyl]quinoline

C24H26N4O5S — CID 11271626

IUPAC2-methoxy-3-[(E)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethenyl]quinoline
SMILESCOc1nc2ccccc2cc1/C=C/c1cc(CN2CCN(S(C)(=O)=O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H26N4O5S/c1-33-24-21(16-19-5-3-4-6-22(19)25-24)9-8-20-15-18(7-10-23(20)28(29)30)17-26-11-13-27(14-12-26)34(2,31)32/h3-10,15-16H,11-14,17H2,1-2H3/b9-8+
InChIKeySRIKMCNGADKCNA-CMDGGOBGSA-N
MW482.56 g/mol
LogP3.40
Rot. Bonds7

About 2-methoxy-3-[(E)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethenyl]quinoline

2-methoxy-3-[(E)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethenyl]quinoline (PubChem CID 11271626) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-methoxy-3-[(E)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethenyl]quinoline.

Molecular Properties

Compound Name2-methoxy-3-[(E)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethenyl]quinoline
PubChem CID11271626
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name2-methoxy-3-[(E)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethenyl]quinoline
SMILESCOc1nc2ccccc2cc1/C=C/c1cc(CN2CCN(S(C)(=O)=O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H26N4O5S/c1-33-24-21(16-19-5-3-4-6-22(19)25-24)9-8-20-15-18(7-10-23(20)28(29)30)17-26-11-13-27(14-12-26)34(2,31)32/h3-10,15-16H,11-14,17H2,1-2H3/b9-8+
InChIKeySRIKMCNGADKCNA-CMDGGOBGSA-N
XLogP3.40
TPSA105.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxy-3-[(E)-2-[2-nitro-5-[(4-sulfanylpiperazin-1-yl)methyl]phenyl]ethenyl]quinoline
CID 142981829
2-chloro-1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanone
CID 11168580
2-methoxy-3-[(E)-2-(5-methyl-2-nitrophenyl)ethenyl]quinoline
CID 11738716
3-[(E)-2-(5-chloro-2-nitrophenyl)ethenyl]-2-methoxyquinoline
CID 11405090
2-methoxy-3-[(E)-2-[2-nitro-5-(2-piperidin-1-ylethoxy)phenyl]ethenyl]quinoline
CID 11189704
1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanol
CID 142981837
2-(iodomethyl)-3-[(E)-2-(5-methyl-2-nitrophenyl)ethenyl]quinoline
CID 89373275
2-methoxy-3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]quinoline;1-methylsulfonylpiperazine
CID 91400666
1-[(3-ethenyl-4-nitrophenyl)methyl]-4-methylpiperazine
CID 163772976
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 1148260
1-[(2-methoxy-4-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 171690317
1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
CID 4767728

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(E)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethenyl]quinoline?
The IUPAC name of 2-methoxy-3-[(E)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethenyl]quinoline (CID 11271626) is 2-methoxy-3-[(E)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethenyl]quinoline.
What is the SMILES notation for 2-methoxy-3-[(E)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethenyl]quinoline?
The canonical SMILES for 2-methoxy-3-[(E)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethenyl]quinoline is COc1nc2ccccc2cc1/C=C/c1cc(CN2CCN(S(C)(=O)=O)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-3-[(E)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethenyl]quinoline?
The InChIKey is SRIKMCNGADKCNA-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-33-24-21(16-19-5-3-4-6-22(19)25-24)9-8-20-15-18(7-10-23(20)28(29)30)17-26-11-13-27(14-12-26)34(2,31)32/h3-10,15-16H,11-14,17H2,1-2H3/b9-8+.
What are the key properties of 2-methoxy-3-[(E)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethenyl]quinoline?
2-methoxy-3-[(E)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethenyl]quinoline has a molecular weight of 482.56 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(E)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethenyl]quinoline is sourced from PubChem (CID 11271626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).