N-[5-[2-[5-[(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C31H33F2N7O4S — CID 123172767

About N-[5-[2-[5-[(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[2-[5-[(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 123172767) has the molecular formula C31H33F2N7O4S and a molecular weight of 637.71 g/mol. Its IUPAC name is N-[5-[2-[5-[(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[2-[5-[(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 123172767
• Molecular Formula: C31H33F2N7O4S
• Molecular Weight: 637.71 g/mol
• Exact Mass: 637.23
• IUPAC Name: N-[5-[2-[5-[(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: COc1ncc(-c2cc(-c3nnc(CN4CC(C)N(C(C)C)C(C)C4)o3)c3c(c2)=NC=3)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C31H33F2N7O4S/c1-17(2)40-18(3)14-39(15-19(40)4)16-29-36-37-30(44-29)23-8-20(9-26-24(23)13-34-26)21-10-27(31(43-5)35-12-21)38-45(41,42)28-7-6-22(32)11-25(28)33/h6-13,17-19,38H,14-16H2,1-5H3
• InChIKey: QNVWJSXTEJMYJI-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 126.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.71
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[5-[(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[5-[2-[5-[(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 123172767) is N-[5-[2-[5-[(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

What is the SMILES notation for N-[5-[2-[5-[(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The canonical SMILES for N-[5-[2-[5-[(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2cc(-c3nnc(CN4CC(C)N(C(C)C)C(C)C4)o3)c3c(c2)=NC=3)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of N-[5-[2-[5-[(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The InChIKey is QNVWJSXTEJMYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N7O4S/c1-17(2)40-18(3)14-39(15-19(40)4)16-29-36-37-30(44-29)23-8-20(9-26-24(23)13-34-26)21-10-27(31(43-5)35-12-21)38-45(41,42)28-7-6-22(32)11-25(28)33/h6-13,17-19,38H,14-16H2,1-5H3.

What are the key properties of N-[5-[2-[5-[(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

N-[5-[2-[5-[(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 637.71 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[5-[(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 123172767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).