N-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(methanesulfonamido)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanesulfonamide

C32H36Cl2N8O6S2 — CID 139429523

About N-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(methanesulfonamido)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanesulfonamide

N-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(methanesulfonamido)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanesulfonamide (PubChem CID 139429523) has the molecular formula C32H36Cl2N8O6S2 and a molecular weight of 763.73 g/mol. Its IUPAC name is N-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(methanesulfonamido)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(methanesulfonamido)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanesulfonamide
• PubChem CID: 139429523
• Molecular Formula: C32H36Cl2N8O6S2
• Molecular Weight: 763.73 g/mol
• Exact Mass: 762.16
• IUPAC Name: N-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(methanesulfonamido)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanesulfonamide
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(NS(C)(=O)=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(NS(C)(=O)=O)C1
• InChI: InChI=1S/C32H36Cl2N8O6S2/c1-47-31-27(17-41-13-19(14-41)39-49(3,43)44)35-11-25(37-31)23-9-5-7-21(29(23)33)22-8-6-10-24(30(22)34)26-12-36-28(32(38-26)48-2)18-42-15-20(16-42)40-50(4,45)46/h5-12,19-20,39-40H,13-18H2,1-4H3
• InChIKey: XFMDZELJYNHLBZ-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 168.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.73
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(methanesulfonamido)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanesulfonamide?

The IUPAC name of N-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(methanesulfonamido)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanesulfonamide (CID 139429523) is N-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(methanesulfonamido)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanesulfonamide.

What is the SMILES notation for N-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(methanesulfonamido)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanesulfonamide?

The canonical SMILES for N-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(methanesulfonamido)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanesulfonamide is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(NS(C)(=O)=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(NS(C)(=O)=O)C1.

What is the InChIKey of N-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(methanesulfonamido)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanesulfonamide?

The InChIKey is XFMDZELJYNHLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N8O6S2/c1-47-31-27(17-41-13-19(14-41)39-49(3,43)44)35-11-25(37-31)23-9-5-7-21(29(23)33)22-8-6-10-24(30(22)34)26-12-36-28(32(38-26)48-2)18-42-15-20(16-42)40-50(4,45)46/h5-12,19-20,39-40H,13-18H2,1-4H3.

What are the key properties of N-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(methanesulfonamido)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanesulfonamide?

N-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(methanesulfonamido)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanesulfonamide has a molecular weight of 763.73 g/mol, XLogP of 3.06, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(methanesulfonamido)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanesulfonamide is sourced from PubChem (CID 139429523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).