4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-8-nitroquinoline

C20H18F2N4O4S — CID 133436339

IUPAC4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-8-nitroquinoline
SMILESCc1cc(N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C20H18F2N4O4S/c1-13-11-18(15-3-2-4-17(26(27)28)20(15)23-13)24-7-9-25(10-8-24)31(29,30)19-6-5-14(21)12-16(19)22/h2-6,11-12H,7-10H2,1H3
InChIKeyQEQGLGHTHRIHNK-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.24
Rot. Bonds4

About 4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-8-nitroquinoline

4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-8-nitroquinoline (PubChem CID 133436339) has the molecular formula C20H18F2N4O4S and a molecular weight of 448.45 g/mol. Its IUPAC name is 4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-8-nitroquinoline.

Molecular Properties

Compound Name4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-8-nitroquinoline
PubChem CID133436339
Molecular FormulaC20H18F2N4O4S
Molecular Weight448.45 g/mol
Exact Mass448.10
IUPAC Name4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-8-nitroquinoline
SMILESCc1cc(N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C20H18F2N4O4S/c1-13-11-18(15-3-2-4-17(26(27)28)20(15)23-13)24-7-9-25(10-8-24)31(29,30)19-6-5-14(21)12-16(19)22/h2-6,11-12H,7-10H2,1H3
InChIKeyQEQGLGHTHRIHNK-UHFFFAOYSA-N
XLogP3.24
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.24
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 4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-8-nitroquinoline?
The IUPAC name of 4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-8-nitroquinoline (CID 133436339) is 4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-8-nitroquinoline.
What is the SMILES notation for 4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-8-nitroquinoline?
The canonical SMILES for 4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-8-nitroquinoline is Cc1cc(N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of 4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-8-nitroquinoline?
The InChIKey is QEQGLGHTHRIHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O4S/c1-13-11-18(15-3-2-4-17(26(27)28)20(15)23-13)24-7-9-25(10-8-24)31(29,30)19-6-5-14(21)12-16(19)22/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-8-nitroquinoline?
4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-8-nitroquinoline has a molecular weight of 448.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-8-nitroquinoline is sourced from PubChem (CID 133436339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).