8-(4-methylsulfonylpiperazin-1-yl)-5-nitroquinoline

C14H16N4O4S — CID 2866624

IUPAC8-(4-methylsulfonylpiperazin-1-yl)-5-nitroquinoline
SMILESCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1
InChIInChI=1S/C14H16N4O4S/c1-23(21,22)17-9-7-16(8-10-17)13-5-4-12(18(19)20)11-3-2-6-15-14(11)13/h2-6H,7-10H2,1H3
InChIKeyUVEYUMHNGPWTSR-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.22
Rot. Bonds3

About 8-(4-methylsulfonylpiperazin-1-yl)-5-nitroquinoline

8-(4-methylsulfonylpiperazin-1-yl)-5-nitroquinoline (PubChem CID 2866624) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is 8-(4-methylsulfonylpiperazin-1-yl)-5-nitroquinoline.

Molecular Properties

Compound Name8-(4-methylsulfonylpiperazin-1-yl)-5-nitroquinoline
PubChem CID2866624
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name8-(4-methylsulfonylpiperazin-1-yl)-5-nitroquinoline
SMILESCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1
InChIInChI=1S/C14H16N4O4S/c1-23(21,22)17-9-7-16(8-10-17)13-5-4-12(18(19)20)11-3-2-6-15-14(11)13/h2-6H,7-10H2,1H3
InChIKeyUVEYUMHNGPWTSR-UHFFFAOYSA-N
XLogP1.22
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.22
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-methylsulfonylpiperazin-1-yl)-5-nitroquinoline?
The IUPAC name of 8-(4-methylsulfonylpiperazin-1-yl)-5-nitroquinoline (CID 2866624) is 8-(4-methylsulfonylpiperazin-1-yl)-5-nitroquinoline.
What is the SMILES notation for 8-(4-methylsulfonylpiperazin-1-yl)-5-nitroquinoline?
The canonical SMILES for 8-(4-methylsulfonylpiperazin-1-yl)-5-nitroquinoline is CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1.
What is the InChIKey of 8-(4-methylsulfonylpiperazin-1-yl)-5-nitroquinoline?
The InChIKey is UVEYUMHNGPWTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-23(21,22)17-9-7-16(8-10-17)13-5-4-12(18(19)20)11-3-2-6-15-14(11)13/h2-6H,7-10H2,1H3.
What are the key properties of 8-(4-methylsulfonylpiperazin-1-yl)-5-nitroquinoline?
8-(4-methylsulfonylpiperazin-1-yl)-5-nitroquinoline has a molecular weight of 336.37 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylsulfonylpiperazin-1-yl)-5-nitroquinoline is sourced from PubChem (CID 2866624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).