2,3,4,5,6-pentafluoro-N-[4-(quinolin-2-ylmethoxy)phenyl]benzenesulfonamide

C22H13F5N2O3S — CID 14127659

IUPAC2,3,4,5,6-pentafluoro-N-[4-(quinolin-2-ylmethoxy)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(OCc2ccc3ccccc3n2)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H13F5N2O3S/c23-17-18(24)20(26)22(21(27)19(17)25)33(30,31)29-13-7-9-15(10-8-13)32-11-14-6-5-12-3-1-2-4-16(12)28-14/h1-10,29H,11H2
InChIKeyYMACPEKJVIUZFU-UHFFFAOYSA-N
MW480.41 g/mol
LogP5.31
Rot. Bonds6

About 2,3,4,5,6-pentafluoro-N-[4-(quinolin-2-ylmethoxy)phenyl]benzenesulfonamide

2,3,4,5,6-pentafluoro-N-[4-(quinolin-2-ylmethoxy)phenyl]benzenesulfonamide (PubChem CID 14127659) has the molecular formula C22H13F5N2O3S and a molecular weight of 480.41 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[4-(quinolin-2-ylmethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[4-(quinolin-2-ylmethoxy)phenyl]benzenesulfonamide
PubChem CID14127659
Molecular FormulaC22H13F5N2O3S
Molecular Weight480.41 g/mol
Exact Mass480.06
IUPAC Name2,3,4,5,6-pentafluoro-N-[4-(quinolin-2-ylmethoxy)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(OCc2ccc3ccccc3n2)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H13F5N2O3S/c23-17-18(24)20(26)22(21(27)19(17)25)33(30,31)29-13-7-9-15(10-8-13)32-11-14-6-5-12-3-1-2-4-16(12)28-14/h1-10,29H,11H2
InChIKeyYMACPEKJVIUZFU-UHFFFAOYSA-N
XLogP5.31
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.41
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[4-(quinolin-2-ylmethoxy)phenyl]benzenesulfonamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[4-(quinolin-2-ylmethoxy)phenyl]benzenesulfonamide (CID 14127659) is 2,3,4,5,6-pentafluoro-N-[4-(quinolin-2-ylmethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[4-(quinolin-2-ylmethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[4-(quinolin-2-ylmethoxy)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(OCc2ccc3ccccc3n2)cc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[4-(quinolin-2-ylmethoxy)phenyl]benzenesulfonamide?
The InChIKey is YMACPEKJVIUZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F5N2O3S/c23-17-18(24)20(26)22(21(27)19(17)25)33(30,31)29-13-7-9-15(10-8-13)32-11-14-6-5-12-3-1-2-4-16(12)28-14/h1-10,29H,11H2.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[4-(quinolin-2-ylmethoxy)phenyl]benzenesulfonamide?
2,3,4,5,6-pentafluoro-N-[4-(quinolin-2-ylmethoxy)phenyl]benzenesulfonamide has a molecular weight of 480.41 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[4-(quinolin-2-ylmethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 14127659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).