3,5-difluoro-N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]benzenesulfonamide

C22H15F3N2O3S — CID 58229322

IUPAC3,5-difluoro-N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]benzenesulfonamide
SMILESCc1cc(Oc2ccc(NS(=O)(=O)c3cc(F)cc(F)c3)cc2)c2cc(F)ccc2n1
InChIInChI=1S/C22H15F3N2O3S/c1-13-8-22(20-12-14(23)2-7-21(20)26-13)30-18-5-3-17(4-6-18)27-31(28,29)19-10-15(24)9-16(25)11-19/h2-12,27H,1H3
InChIKeyBLLHUMYRJYCELB-UHFFFAOYSA-N
MW444.43 g/mol
LogP5.55
Rot. Bonds5

About 3,5-difluoro-N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]benzenesulfonamide

3,5-difluoro-N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]benzenesulfonamide (PubChem CID 58229322) has the molecular formula C22H15F3N2O3S and a molecular weight of 444.43 g/mol. Its IUPAC name is 3,5-difluoro-N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-difluoro-N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]benzenesulfonamide
PubChem CID58229322
Molecular FormulaC22H15F3N2O3S
Molecular Weight444.43 g/mol
Exact Mass444.08
IUPAC Name3,5-difluoro-N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]benzenesulfonamide
SMILESCc1cc(Oc2ccc(NS(=O)(=O)c3cc(F)cc(F)c3)cc2)c2cc(F)ccc2n1
InChIInChI=1S/C22H15F3N2O3S/c1-13-8-22(20-12-14(23)2-7-21(20)26-13)30-18-5-3-17(4-6-18)27-31(28,29)19-10-15(24)9-16(25)11-19/h2-12,27H,1H3
InChIKeyBLLHUMYRJYCELB-UHFFFAOYSA-N
XLogP5.55
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]benzenesulfonamide?
The IUPAC name of 3,5-difluoro-N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]benzenesulfonamide (CID 58229322) is 3,5-difluoro-N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]benzenesulfonamide.
What is the SMILES notation for 3,5-difluoro-N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]benzenesulfonamide?
The canonical SMILES for 3,5-difluoro-N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]benzenesulfonamide is Cc1cc(Oc2ccc(NS(=O)(=O)c3cc(F)cc(F)c3)cc2)c2cc(F)ccc2n1.
What is the InChIKey of 3,5-difluoro-N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]benzenesulfonamide?
The InChIKey is BLLHUMYRJYCELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3S/c1-13-8-22(20-12-14(23)2-7-21(20)26-13)30-18-5-3-17(4-6-18)27-31(28,29)19-10-15(24)9-16(25)11-19/h2-12,27H,1H3.
What are the key properties of 3,5-difluoro-N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]benzenesulfonamide?
3,5-difluoro-N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]benzenesulfonamide has a molecular weight of 444.43 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 58229322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).