7-chloro-4-[4-(2,4-dinitrophenyl)sulfonylpiperazin-1-yl]quinoline

C19H16ClN5O6S — CID 73442847

IUPAC7-chloro-4-[4-(2,4-dinitrophenyl)sulfonylpiperazin-1-yl]quinoline
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16ClN5O6S/c20-13-1-3-15-16(11-13)21-6-5-17(15)22-7-9-23(10-8-22)32(30,31)19-4-2-14(24(26)27)12-18(19)25(28)29/h1-6,11-12H,7-10H2
InChIKeyPDQVZPPIHADUOO-UHFFFAOYSA-N
MW477.89 g/mol
LogP3.22
Rot. Bonds5

About 7-chloro-4-[4-(2,4-dinitrophenyl)sulfonylpiperazin-1-yl]quinoline

7-chloro-4-[4-(2,4-dinitrophenyl)sulfonylpiperazin-1-yl]quinoline (PubChem CID 73442847) has the molecular formula C19H16ClN5O6S and a molecular weight of 477.89 g/mol. Its IUPAC name is 7-chloro-4-[4-(2,4-dinitrophenyl)sulfonylpiperazin-1-yl]quinoline.

Molecular Properties

Compound Name7-chloro-4-[4-(2,4-dinitrophenyl)sulfonylpiperazin-1-yl]quinoline
PubChem CID73442847
Molecular FormulaC19H16ClN5O6S
Molecular Weight477.89 g/mol
Exact Mass477.05
IUPAC Name7-chloro-4-[4-(2,4-dinitrophenyl)sulfonylpiperazin-1-yl]quinoline
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16ClN5O6S/c20-13-1-3-15-16(11-13)21-6-5-17(15)22-7-9-23(10-8-22)32(30,31)19-4-2-14(24(26)27)12-18(19)25(28)29/h1-6,11-12H,7-10H2
InChIKeyPDQVZPPIHADUOO-UHFFFAOYSA-N
XLogP3.22
TPSA139.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.89
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 7-chloro-4-[4-(2,4-dinitrophenyl)sulfonylpiperazin-1-yl]quinoline?
The IUPAC name of 7-chloro-4-[4-(2,4-dinitrophenyl)sulfonylpiperazin-1-yl]quinoline (CID 73442847) is 7-chloro-4-[4-(2,4-dinitrophenyl)sulfonylpiperazin-1-yl]quinoline.
What is the SMILES notation for 7-chloro-4-[4-(2,4-dinitrophenyl)sulfonylpiperazin-1-yl]quinoline?
The canonical SMILES for 7-chloro-4-[4-(2,4-dinitrophenyl)sulfonylpiperazin-1-yl]quinoline is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 7-chloro-4-[4-(2,4-dinitrophenyl)sulfonylpiperazin-1-yl]quinoline?
The InChIKey is PDQVZPPIHADUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O6S/c20-13-1-3-15-16(11-13)21-6-5-17(15)22-7-9-23(10-8-22)32(30,31)19-4-2-14(24(26)27)12-18(19)25(28)29/h1-6,11-12H,7-10H2.
What are the key properties of 7-chloro-4-[4-(2,4-dinitrophenyl)sulfonylpiperazin-1-yl]quinoline?
7-chloro-4-[4-(2,4-dinitrophenyl)sulfonylpiperazin-1-yl]quinoline has a molecular weight of 477.89 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[4-(2,4-dinitrophenyl)sulfonylpiperazin-1-yl]quinoline is sourced from PubChem (CID 73442847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).