N-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]methanesulfonamide

C25H22Cl2N4O4S — CID 166044759

About N-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]methanesulfonamide

N-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]methanesulfonamide (PubChem CID 166044759) has the molecular formula C25H22Cl2N4O4S and a molecular weight of 545.45 g/mol. Its IUPAC name is N-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]methanesulfonamide
• PubChem CID: 166044759
• Molecular Formula: C25H22Cl2N4O4S
• Molecular Weight: 545.45 g/mol
• Exact Mass: 544.07
• IUPAC Name: N-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]methanesulfonamide
• SMILES: CC(C)(c1ccc(-c2ccc3nc(NS(C)(=O)=O)oc3n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C25H22Cl2N4O4S/c1-25(2,18-12-16(14-28)22(19(27)13-18)34-11-10-26)17-6-4-15(5-7-17)20-8-9-21-23(29-20)35-24(30-21)31-36(3,32)33/h4-9,12-13H,10-11H2,1-3H3,(H,30,31)
• InChIKey: PMDCGUANHGJLOU-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 118.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.45
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]methanesulfonamide?

The IUPAC name of N-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]methanesulfonamide (CID 166044759) is N-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]methanesulfonamide?

The canonical SMILES for N-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]methanesulfonamide is CC(C)(c1ccc(-c2ccc3nc(NS(C)(=O)=O)oc3n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

What is the InChIKey of N-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]methanesulfonamide?

The InChIKey is PMDCGUANHGJLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O4S/c1-25(2,18-12-16(14-28)22(19(27)13-18)34-11-10-26)17-6-4-15(5-7-17)20-8-9-21-23(29-20)35-24(30-21)31-36(3,32)33/h4-9,12-13H,10-11H2,1-3H3,(H,30,31).

What are the key properties of N-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]methanesulfonamide?

N-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]methanesulfonamide has a molecular weight of 545.45 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]methanesulfonamide is sourced from PubChem (CID 166044759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).