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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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).