6-(3,4-difluorophenyl)sulfanyl-5-[[(4-methoxyphenyl)methylamino]methyl]pyridine-3-sulfonamide

C20H19F2N3O3S2 — CID 46888136

IUPAC6-(3,4-difluorophenyl)sulfanyl-5-[[(4-methoxyphenyl)methylamino]methyl]pyridine-3-sulfonamide
SMILESCOc1ccc(CNCc2cc(S(N)(=O)=O)cnc2Sc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H19F2N3O3S2/c1-28-15-4-2-13(3-5-15)10-24-11-14-8-17(30(23,26)27)12-25-20(14)29-16-6-7-18(21)19(22)9-16/h2-9,12,24H,10-11H2,1H3,(H2,23,26,27)
InChIKeyZCPIQKOKNVQSDL-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.46
Rot. Bonds8

About 6-(3,4-difluorophenyl)sulfanyl-5-[[(4-methoxyphenyl)methylamino]methyl]pyridine-3-sulfonamide

6-(3,4-difluorophenyl)sulfanyl-5-[[(4-methoxyphenyl)methylamino]methyl]pyridine-3-sulfonamide (PubChem CID 46888136) has the molecular formula C20H19F2N3O3S2 and a molecular weight of 451.52 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)sulfanyl-5-[[(4-methoxyphenyl)methylamino]methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)sulfanyl-5-[[(4-methoxyphenyl)methylamino]methyl]pyridine-3-sulfonamide
PubChem CID46888136
Molecular FormulaC20H19F2N3O3S2
Molecular Weight451.52 g/mol
Exact Mass451.08
IUPAC Name6-(3,4-difluorophenyl)sulfanyl-5-[[(4-methoxyphenyl)methylamino]methyl]pyridine-3-sulfonamide
SMILESCOc1ccc(CNCc2cc(S(N)(=O)=O)cnc2Sc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H19F2N3O3S2/c1-28-15-4-2-13(3-5-15)10-24-11-14-8-17(30(23,26)27)12-25-20(14)29-16-6-7-18(21)19(22)9-16/h2-9,12,24H,10-11H2,1H3,(H2,23,26,27)
InChIKeyZCPIQKOKNVQSDL-UHFFFAOYSA-N
XLogP3.46
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenyl)sulfanyl-5-[[(4-methoxyphenyl)methylamino]methyl]pyridine-3-sulfonamide?
The IUPAC name of 6-(3,4-difluorophenyl)sulfanyl-5-[[(4-methoxyphenyl)methylamino]methyl]pyridine-3-sulfonamide (CID 46888136) is 6-(3,4-difluorophenyl)sulfanyl-5-[[(4-methoxyphenyl)methylamino]methyl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-(3,4-difluorophenyl)sulfanyl-5-[[(4-methoxyphenyl)methylamino]methyl]pyridine-3-sulfonamide?
The canonical SMILES for 6-(3,4-difluorophenyl)sulfanyl-5-[[(4-methoxyphenyl)methylamino]methyl]pyridine-3-sulfonamide is COc1ccc(CNCc2cc(S(N)(=O)=O)cnc2Sc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 6-(3,4-difluorophenyl)sulfanyl-5-[[(4-methoxyphenyl)methylamino]methyl]pyridine-3-sulfonamide?
The InChIKey is ZCPIQKOKNVQSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3S2/c1-28-15-4-2-13(3-5-15)10-24-11-14-8-17(30(23,26)27)12-25-20(14)29-16-6-7-18(21)19(22)9-16/h2-9,12,24H,10-11H2,1H3,(H2,23,26,27).
What are the key properties of 6-(3,4-difluorophenyl)sulfanyl-5-[[(4-methoxyphenyl)methylamino]methyl]pyridine-3-sulfonamide?
6-(3,4-difluorophenyl)sulfanyl-5-[[(4-methoxyphenyl)methylamino]methyl]pyridine-3-sulfonamide has a molecular weight of 451.52 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)sulfanyl-5-[[(4-methoxyphenyl)methylamino]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 46888136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).