N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide

C25H24Cl2FN3O4S — CID 166044686

About N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide

N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide (PubChem CID 166044686) has the molecular formula C25H24Cl2FN3O4S and a molecular weight of 552.46 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide
• PubChem CID: 166044686
• Molecular Formula: C25H24Cl2FN3O4S
• Molecular Weight: 552.46 g/mol
• Exact Mass: 551.08
• IUPAC Name: N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide
• SMILES: CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)c2F)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C25H24Cl2FN3O4S/c1-25(2,19-12-17(14-29)23(21(27)13-19)34-11-9-26)18-4-6-20(7-5-18)35-15-16-8-10-30-24(22(16)28)31-36(3,32)33/h4-8,10,12-13H,9,11,15H2,1-3H3,(H,30,31)
• InChIKey: MSBBWGHUOWXFTO-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.46
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide?

The IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide (CID 166044686) is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide.

What is the SMILES notation for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide?

The canonical SMILES for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide is CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)c2F)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

What is the InChIKey of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide?

The InChIKey is MSBBWGHUOWXFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN3O4S/c1-25(2,19-12-17(14-29)23(21(27)13-19)34-11-9-26)18-4-6-20(7-5-18)35-15-16-8-10-30-24(22(16)28)31-36(3,32)33/h4-8,10,12-13H,9,11,15H2,1-3H3,(H,30,31).

What are the key properties of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide?

N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide has a molecular weight of 552.46 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 166044686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).