3-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)-7-nitroquinoline

C21H11F3N2O4S — CID 67000175

IUPAC3-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)-7-nitroquinoline
SMILESO=[N+]([O-])c1ccc2c(-c3cccc(F)c3)c(S(=O)(=O)c3ccc(F)c(F)c3)cnc2c1
InChIInChI=1S/C21H11F3N2O4S/c22-13-3-1-2-12(8-13)21-16-6-4-14(26(27)28)9-19(16)25-11-20(21)31(29,30)15-5-7-17(23)18(24)10-15/h1-11H
InChIKeyNIFMMLXNXMYDAX-UHFFFAOYSA-N
MW444.39 g/mol
LogP5.06
Rot. Bonds4

About 3-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)-7-nitroquinoline

3-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)-7-nitroquinoline (PubChem CID 67000175) has the molecular formula C21H11F3N2O4S and a molecular weight of 444.39 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)-7-nitroquinoline.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)-7-nitroquinoline
PubChem CID67000175
Molecular FormulaC21H11F3N2O4S
Molecular Weight444.39 g/mol
Exact Mass444.04
IUPAC Name3-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)-7-nitroquinoline
SMILESO=[N+]([O-])c1ccc2c(-c3cccc(F)c3)c(S(=O)(=O)c3ccc(F)c(F)c3)cnc2c1
InChIInChI=1S/C21H11F3N2O4S/c22-13-3-1-2-12(8-13)21-16-6-4-14(26(27)28)9-19(16)25-11-20(21)31(29,30)15-5-7-17(23)18(24)10-15/h1-11H
InChIKeyNIFMMLXNXMYDAX-UHFFFAOYSA-N
XLogP5.06
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

4,6-dichloro-3-(3-fluorophenyl)sulfonylquinoline
CID 56923463
2-(3,4-difluorophenyl)sulfonyl-7-fluoro-4-(3-fluorophenyl)quinoline
CID 90790794
2-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)quinoline
CID 91610952
4,7-dichloro-3-(4-chlorophenyl)sulfonylquinoline
CID 56923453
2,6-bis(3-fluorophenyl)-4-nitropyridine
CID 46313659
1-fluoro-4-(3-fluorophenyl)-2-nitrobenzene
CID 46312637
3-(3-chloro-4-methoxyphenyl)sulfonyl-4-(4-chlorophenyl)-6-fluoroquinoline
CID 25167451
4-fluoro-1-(3-fluorophenyl)sulfonyl-2-nitrobenzene
CID 12074215
5-(3-fluorophenyl)-3-nitropyridine-2-carbonitrile
CID 46314520
1-nitro-2-(3-nitrophenyl)sulfonylbenzene
CID 4034732
4-chloro-3-(3-fluorophenyl)sulfonyl-6-methylquinoline
CID 56923459
2-fluoro-1-methyl-4-(3-nitrophenyl)benzene
CID 70699657

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)-7-nitroquinoline?
The IUPAC name of 3-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)-7-nitroquinoline (CID 67000175) is 3-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)-7-nitroquinoline.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)-7-nitroquinoline?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)-7-nitroquinoline is O=[N+]([O-])c1ccc2c(-c3cccc(F)c3)c(S(=O)(=O)c3ccc(F)c(F)c3)cnc2c1.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)-7-nitroquinoline?
The InChIKey is NIFMMLXNXMYDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F3N2O4S/c22-13-3-1-2-12(8-13)21-16-6-4-14(26(27)28)9-19(16)25-11-20(21)31(29,30)15-5-7-17(23)18(24)10-15/h1-11H.
What are the key properties of 3-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)-7-nitroquinoline?
3-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)-7-nitroquinoline has a molecular weight of 444.39 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)-7-nitroquinoline is sourced from PubChem (CID 67000175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).