N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]methanesulfonamide

C27H27Cl2FN4O3S — CID 170396736

About N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]methanesulfonamide

N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]methanesulfonamide (PubChem CID 170396736) has the molecular formula C27H27Cl2FN4O3S and a molecular weight of 577.51 g/mol. Its IUPAC name is N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]methanesulfonamide
• PubChem CID: 170396736
• Molecular Formula: C27H27Cl2FN4O3S
• Molecular Weight: 577.51 g/mol
• Exact Mass: 576.12
• IUPAC Name: N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]methanesulfonamide
• SMILES: CC(C)(c1ccc(-c2cnc(N3CC(NS(C)(=O)=O)C3)c(F)c2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C27H27Cl2FN4O3S/c1-27(2,21-10-18(13-31)25(23(29)12-21)37-9-8-28)20-6-4-17(5-7-20)19-11-24(30)26(32-14-19)34-15-22(16-34)33-38(3,35)36/h4-7,10-12,14,22,33H,8-9,15-16H2,1-3H3
• InChIKey: AJIJKPYFDGHMRE-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 95.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.51
LogP ≤ 5	5.09
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-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]methanesulfonamide?

The IUPAC name of N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]methanesulfonamide (CID 170396736) is N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]methanesulfonamide.

What is the SMILES notation for N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]methanesulfonamide?

The canonical SMILES for N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]methanesulfonamide is CC(C)(c1ccc(-c2cnc(N3CC(NS(C)(=O)=O)C3)c(F)c2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

What is the InChIKey of N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]methanesulfonamide?

The InChIKey is AJIJKPYFDGHMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2FN4O3S/c1-27(2,21-10-18(13-31)25(23(29)12-21)37-9-8-28)20-6-4-17(5-7-20)19-11-24(30)26(32-14-19)34-15-22(16-34)33-38(3,35)36/h4-7,10-12,14,22,33H,8-9,15-16H2,1-3H3.

What are the key properties of N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]methanesulfonamide?

N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]methanesulfonamide has a molecular weight of 577.51 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]methanesulfonamide is sourced from PubChem (CID 170396736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).