7-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitroquinolin-8-ol

C21H22N4O5S — CID 45257227

IUPAC7-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitroquinolin-8-ol
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cc([N+](=O)[O-])c4cccnc4c3O)CC2)cc1
InChIInChI=1S/C21H22N4O5S/c1-15-4-6-17(7-5-15)31(29,30)24-11-9-23(10-12-24)14-16-13-19(25(27)28)18-3-2-8-22-20(18)21(16)26/h2-8,13,26H,9-12,14H2,1H3
InChIKeyQMCZMSFBUZEHAX-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.66
Rot. Bonds5

About 7-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitroquinolin-8-ol

7-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitroquinolin-8-ol (PubChem CID 45257227) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 7-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitroquinolin-8-ol.

Molecular Properties

Compound Name7-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitroquinolin-8-ol
PubChem CID45257227
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name7-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitroquinolin-8-ol
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cc([N+](=O)[O-])c4cccnc4c3O)CC2)cc1
InChIInChI=1S/C21H22N4O5S/c1-15-4-6-17(7-5-15)31(29,30)24-11-9-23(10-12-24)14-16-13-19(25(27)28)18-3-2-8-22-20(18)21(16)26/h2-8,13,26H,9-12,14H2,1H3
InChIKeyQMCZMSFBUZEHAX-UHFFFAOYSA-N
XLogP2.66
TPSA116.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitroquinolin-8-ol?
The IUPAC name of 7-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitroquinolin-8-ol (CID 45257227) is 7-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitroquinolin-8-ol.
What is the SMILES notation for 7-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitroquinolin-8-ol?
The canonical SMILES for 7-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitroquinolin-8-ol is Cc1ccc(S(=O)(=O)N2CCN(Cc3cc([N+](=O)[O-])c4cccnc4c3O)CC2)cc1.
What is the InChIKey of 7-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitroquinolin-8-ol?
The InChIKey is QMCZMSFBUZEHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-15-4-6-17(7-5-15)31(29,30)24-11-9-23(10-12-24)14-16-13-19(25(27)28)18-3-2-8-22-20(18)21(16)26/h2-8,13,26H,9-12,14H2,1H3.
What are the key properties of 7-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitroquinolin-8-ol?
7-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitroquinolin-8-ol has a molecular weight of 442.50 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitroquinolin-8-ol is sourced from PubChem (CID 45257227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).