8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline

C20H20N4O4S — CID 31864845

IUPAC8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3cccc4cccnc34)CC2)cc1
InChIInChI=1S/C20H20N4O4S/c25-24(26)18-6-8-19(9-7-18)29(27,28)23-13-11-22(12-14-23)15-17-4-1-3-16-5-2-10-21-20(16)17/h1-10H,11-15H2
InChIKeyYSQPWGLSSFSOQB-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.65
Rot. Bonds5

About 8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline

8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline (PubChem CID 31864845) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline
PubChem CID31864845
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3cccc4cccnc34)CC2)cc1
InChIInChI=1S/C20H20N4O4S/c25-24(26)18-6-8-19(9-7-18)29(27,28)23-13-11-22(12-14-23)15-17-4-1-3-16-5-2-10-21-20(16)17/h1-10H,11-15H2
InChIKeyYSQPWGLSSFSOQB-UHFFFAOYSA-N
XLogP2.65
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

8-[[4-(2,4-dinitrophenyl)piperazin-1-yl]methyl]quinoline
CID 16608785
8-[[4-(2-chloro-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]quinoline
CID 55598876
N,N-dimethyl-4-(quinolin-8-ylmethyl)piperazine-1-sulfonamide
CID 34787759
4-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide
CID 55625793
4-[[6-[4-(quinolin-8-ylmethyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]morpholine
CID 43039496
1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 90483801
3,5-dimethyl-4-[4-(quinolin-8-ylmethyl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 16621991
5-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]quinoxaline
CID 56893355
4-nitro-N-[1-(quinolin-8-ylmethyl)pyrazol-3-yl]benzenesulfonamide
CID 48928565
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020
8-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-fluoroquinoline
CID 46405422
8-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]quinoline
CID 30385370

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline?
The IUPAC name of 8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline (CID 31864845) is 8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline.
What is the SMILES notation for 8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline?
The canonical SMILES for 8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3cccc4cccnc34)CC2)cc1.
What is the InChIKey of 8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline?
The InChIKey is YSQPWGLSSFSOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c25-24(26)18-6-8-19(9-7-18)29(27,28)23-13-11-22(12-14-23)15-17-4-1-3-16-5-2-10-21-20(16)17/h1-10H,11-15H2.
What are the key properties of 8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline?
8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline has a molecular weight of 412.47 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline is sourced from PubChem (CID 31864845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).