6-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline

C19H17BrN4O4S — CID 112839868

IUPAC6-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline
SMILESO=[N+]([O-])c1c(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)ccc2ncccc12
InChIInChI=1S/C19H17BrN4O4S/c20-14-3-5-15(6-4-14)29(27,28)23-12-10-22(11-13-23)18-8-7-17-16(2-1-9-21-17)19(18)24(25)26/h1-9H,10-13H2
InChIKeyWKNCDYBGGPDRCC-UHFFFAOYSA-N
MW477.34 g/mol
LogP3.42
Rot. Bonds4

About 6-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline

6-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline (PubChem CID 112839868) has the molecular formula C19H17BrN4O4S and a molecular weight of 477.34 g/mol. Its IUPAC name is 6-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline.

Molecular Properties

Compound Name6-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline
PubChem CID112839868
Molecular FormulaC19H17BrN4O4S
Molecular Weight477.34 g/mol
Exact Mass476.02
IUPAC Name6-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline
SMILESO=[N+]([O-])c1c(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)ccc2ncccc12
InChIInChI=1S/C19H17BrN4O4S/c20-14-3-5-15(6-4-14)29(27,28)23-12-10-22(11-13-23)18-8-7-17-16(2-1-9-21-17)19(18)24(25)26/h1-9H,10-13H2
InChIKeyWKNCDYBGGPDRCC-UHFFFAOYSA-N
XLogP3.42
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 53.42
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 6-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline?
The IUPAC name of 6-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline (CID 112839868) is 6-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline.
What is the SMILES notation for 6-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline?
The canonical SMILES for 6-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline is O=[N+]([O-])c1c(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)ccc2ncccc12.
What is the InChIKey of 6-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline?
The InChIKey is WKNCDYBGGPDRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O4S/c20-14-3-5-15(6-4-14)29(27,28)23-12-10-22(11-13-23)18-8-7-17-16(2-1-9-21-17)19(18)24(25)26/h1-9H,10-13H2.
What are the key properties of 6-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline?
6-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline has a molecular weight of 477.34 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline is sourced from PubChem (CID 112839868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).