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

C19H17ClN4O4S — CID 2894801

IUPAC5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-8-nitroquinoline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2cccnc12
InChIInChI=1S/C19H17ClN4O4S/c20-14-3-5-15(6-4-14)29(27,28)23-12-10-22(11-13-23)17-7-8-18(24(25)26)19-16(17)2-1-9-21-19/h1-9H,10-13H2
InChIKeyOLLGRNNLAMSFRJ-UHFFFAOYSA-N
MW432.89 g/mol
LogP3.31
Rot. Bonds4

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

5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-8-nitroquinoline (PubChem CID 2894801) has the molecular formula C19H17ClN4O4S and a molecular weight of 432.89 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-8-nitroquinoline.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-8-nitroquinoline
PubChem CID2894801
Molecular FormulaC19H17ClN4O4S
Molecular Weight432.89 g/mol
Exact Mass432.07
IUPAC Name5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-8-nitroquinoline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2cccnc12
InChIInChI=1S/C19H17ClN4O4S/c20-14-3-5-15(6-4-14)29(27,28)23-12-10-22(11-13-23)17-7-8-18(24(25)26)19-16(17)2-1-9-21-19/h1-9H,10-13H2
InChIKeyOLLGRNNLAMSFRJ-UHFFFAOYSA-N
XLogP3.31
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 53.31
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 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-8-nitroquinoline?
The IUPAC name of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-8-nitroquinoline (CID 2894801) is 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-8-nitroquinoline.
What is the SMILES notation for 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-8-nitroquinoline?
The canonical SMILES for 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-8-nitroquinoline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2cccnc12.
What is the InChIKey of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-8-nitroquinoline?
The InChIKey is OLLGRNNLAMSFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4S/c20-14-3-5-15(6-4-14)29(27,28)23-12-10-22(11-13-23)17-7-8-18(24(25)26)19-16(17)2-1-9-21-19/h1-9H,10-13H2.
What are the key properties of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-8-nitroquinoline?
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-8-nitroquinoline has a molecular weight of 432.89 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-8-nitroquinoline is sourced from PubChem (CID 2894801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).