8-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline

C20H20N4O4S — CID 2901100

IUPAC8-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)cc1
InChIInChI=1S/C20H20N4O4S/c1-15-4-6-16(7-5-15)29(27,28)23-13-11-22(12-14-23)19-9-8-18(24(25)26)17-3-2-10-21-20(17)19/h2-10H,11-14H2,1H3
InChIKeyOCDVQPPBFQQCJJ-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.96
Rot. Bonds4

About 8-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline

8-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline (PubChem CID 2901100) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 8-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline.

Molecular Properties

Compound Name8-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline
PubChem CID2901100
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name8-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)cc1
InChIInChI=1S/C20H20N4O4S/c1-15-4-6-16(7-5-15)29(27,28)23-13-11-22(12-14-23)19-9-8-18(24(25)26)17-3-2-10-21-20(17)19/h2-10H,11-14H2,1H3
InChIKeyOCDVQPPBFQQCJJ-UHFFFAOYSA-N
XLogP2.96
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline?
The IUPAC name of 8-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline (CID 2901100) is 8-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline.
What is the SMILES notation for 8-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline?
The canonical SMILES for 8-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline is Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)cc1.
What is the InChIKey of 8-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline?
The InChIKey is OCDVQPPBFQQCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-15-4-6-16(7-5-15)29(27,28)23-13-11-22(12-14-23)19-9-8-18(24(25)26)17-3-2-10-21-20(17)19/h2-10H,11-14H2,1H3.
What are the key properties of 8-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline?
8-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline has a molecular weight of 412.47 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline is sourced from PubChem (CID 2901100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).