N-(4-fluorophenyl)-4-[[3-(4-methoxyoxan-4-yl)phenyl]sulfanylmethyl]benzenesulfonamide

C25H26FNO4S2 — CID 57252868

IUPACN-(4-fluorophenyl)-4-[[3-(4-methoxyoxan-4-yl)phenyl]sulfanylmethyl]benzenesulfonamide
SMILESCOC1(c2cccc(SCc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)c2)CCOCC1
InChIInChI=1S/C25H26FNO4S2/c1-30-25(13-15-31-16-14-25)20-3-2-4-23(17-20)32-18-19-5-11-24(12-6-19)33(28,29)27-22-9-7-21(26)8-10-22/h2-12,17,27H,13-16,18H2,1H3
InChIKeyCRJZWSQULDOPGF-UHFFFAOYSA-N
MW487.62 g/mol
LogP5.57
Rot. Bonds8

About N-(4-fluorophenyl)-4-[[3-(4-methoxyoxan-4-yl)phenyl]sulfanylmethyl]benzenesulfonamide

N-(4-fluorophenyl)-4-[[3-(4-methoxyoxan-4-yl)phenyl]sulfanylmethyl]benzenesulfonamide (PubChem CID 57252868) has the molecular formula C25H26FNO4S2 and a molecular weight of 487.62 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[[3-(4-methoxyoxan-4-yl)phenyl]sulfanylmethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[[3-(4-methoxyoxan-4-yl)phenyl]sulfanylmethyl]benzenesulfonamide
PubChem CID57252868
Molecular FormulaC25H26FNO4S2
Molecular Weight487.62 g/mol
Exact Mass487.13
IUPAC NameN-(4-fluorophenyl)-4-[[3-(4-methoxyoxan-4-yl)phenyl]sulfanylmethyl]benzenesulfonamide
SMILESCOC1(c2cccc(SCc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)c2)CCOCC1
InChIInChI=1S/C25H26FNO4S2/c1-30-25(13-15-31-16-14-25)20-3-2-4-23(17-20)32-18-19-5-11-24(12-6-19)33(28,29)27-22-9-7-21(26)8-10-22/h2-12,17,27H,13-16,18H2,1H3
InChIKeyCRJZWSQULDOPGF-UHFFFAOYSA-N
XLogP5.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-fluorophenyl)-4-[[3-(4-methoxyoxan-4-yl)phenyl]sulfanylmethyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-[[3-(4-methoxyoxan-4-yl)phenyl]sulfanylmethyl]benzenesulfonamide?
The IUPAC name of N-(4-fluorophenyl)-4-[[3-(4-methoxyoxan-4-yl)phenyl]sulfanylmethyl]benzenesulfonamide (CID 57252868) is N-(4-fluorophenyl)-4-[[3-(4-methoxyoxan-4-yl)phenyl]sulfanylmethyl]benzenesulfonamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-[[3-(4-methoxyoxan-4-yl)phenyl]sulfanylmethyl]benzenesulfonamide?
The canonical SMILES for N-(4-fluorophenyl)-4-[[3-(4-methoxyoxan-4-yl)phenyl]sulfanylmethyl]benzenesulfonamide is COC1(c2cccc(SCc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)c2)CCOCC1.
What is the InChIKey of N-(4-fluorophenyl)-4-[[3-(4-methoxyoxan-4-yl)phenyl]sulfanylmethyl]benzenesulfonamide?
The InChIKey is CRJZWSQULDOPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4S2/c1-30-25(13-15-31-16-14-25)20-3-2-4-23(17-20)32-18-19-5-11-24(12-6-19)33(28,29)27-22-9-7-21(26)8-10-22/h2-12,17,27H,13-16,18H2,1H3.
What are the key properties of N-(4-fluorophenyl)-4-[[3-(4-methoxyoxan-4-yl)phenyl]sulfanylmethyl]benzenesulfonamide?
N-(4-fluorophenyl)-4-[[3-(4-methoxyoxan-4-yl)phenyl]sulfanylmethyl]benzenesulfonamide has a molecular weight of 487.62 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[[3-(4-methoxyoxan-4-yl)phenyl]sulfanylmethyl]benzenesulfonamide is sourced from PubChem (CID 57252868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).