(11E)-26-chloro-13-[1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]-16,16-dioxo-9,21-dioxa-16λ6-thia-1,7,15-triazapentacyclo[15.15.2.03,7.020,33.023,28]tetratriaconta-11,17(34),18,20(33),23(28),24,26-heptaene-8,14-dione

C37H48ClN5O8S2 — CID 167299233

About (11E)-26-chloro-13-[1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]-16,16-dioxo-9,21-dioxa-16λ6-thia-1,7,15-triazapentacyclo[15.15.2.03,7.020,33.023,28]tetratriaconta-11,17(34),18,20(33),23(28),24,26-heptaene-8,14-dione

(11E)-26-chloro-13-[1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]-16,16-dioxo-9,21-dioxa-16λ6-thia-1,7,15-triazapentacyclo[15.15.2.03,7.020,33.023,28]tetratriaconta-11,17(34),18,20(33),23(28),24,26-heptaene-8,14-dione (PubChem CID 167299233) has the molecular formula C37H48ClN5O8S2 and a molecular weight of 790.40 g/mol. Its IUPAC name is (11E)-26-chloro-13-[1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]-16,16-dioxo-9,21-dioxa-16λ6-thia-1,7,15-triazapentacyclo[15.15.2.03,7.020,33.023,28]tetratriaconta-11,17(34),18,20(33),23(28),24,26-heptaene-8,14-dione.

Molecular Properties

• Compound Name: (11E)-26-chloro-13-[1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]-16,16-dioxo-9,21-dioxa-16λ6-thia-1,7,15-triazapentacyclo[15.15.2.03,7.020,33.023,28]tetratriaconta-11,17(34),18,20(33),23(28),24,26-heptaene-8,14-dione
• PubChem CID: 167299233
• Molecular Formula: C37H48ClN5O8S2
• Molecular Weight: 790.40 g/mol
• Exact Mass: 789.26
• IUPAC Name: (11E)-26-chloro-13-[1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]-16,16-dioxo-9,21-dioxa-16λ6-thia-1,7,15-triazapentacyclo[15.15.2.03,7.020,33.023,28]tetratriaconta-11,17(34),18,20(33),23(28),24,26-heptaene-8,14-dione
• SMILES: CS(=O)(=O)N1CCC(N2CC(C3/C=C\COC(=O)N4CCCC4CN4CCCCc5cc(Cl)ccc5COc5ccc(cc54)S(=O)(=O)NC3=O)C2)CC1
• InChI: InChI=1S/C37H48ClN5O8S2/c1-52(46,47)42-17-13-30(14-18-42)41-22-28(23-41)33-8-5-19-50-37(45)43-16-4-7-31(43)24-40-15-3-2-6-26-20-29(38)10-9-27(26)25-51-35-12-11-32(21-34(35)40)53(48,49)39-36(33)44/h5,8-12,20-21,28,30-31,33H,2-4,6-7,13-19,22-25H2,1H3,(H,39,44)/b8-5-
• InChIKey: ZFKVRGHKBJHUAR-YVMONPNESA-N
• XLogP: 4.01
• TPSA: 145.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	790.40
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11E)-26-chloro-13-[1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]-16,16-dioxo-9,21-dioxa-16λ6-thia-1,7,15-triazapentacyclo[15.15.2.03,7.020,33.023,28]tetratriaconta-11,17(34),18,20(33),23(28),24,26-heptaene-8,14-dione?

The IUPAC name of (11E)-26-chloro-13-[1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]-16,16-dioxo-9,21-dioxa-16λ6-thia-1,7,15-triazapentacyclo[15.15.2.03,7.020,33.023,28]tetratriaconta-11,17(34),18,20(33),23(28),24,26-heptaene-8,14-dione (CID 167299233) is (11E)-26-chloro-13-[1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]-16,16-dioxo-9,21-dioxa-16λ6-thia-1,7,15-triazapentacyclo[15.15.2.03,7.020,33.023,28]tetratriaconta-11,17(34),18,20(33),23(28),24,26-heptaene-8,14-dione.

What is the SMILES notation for (11E)-26-chloro-13-[1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]-16,16-dioxo-9,21-dioxa-16λ6-thia-1,7,15-triazapentacyclo[15.15.2.03,7.020,33.023,28]tetratriaconta-11,17(34),18,20(33),23(28),24,26-heptaene-8,14-dione?

The canonical SMILES for (11E)-26-chloro-13-[1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]-16,16-dioxo-9,21-dioxa-16λ6-thia-1,7,15-triazapentacyclo[15.15.2.03,7.020,33.023,28]tetratriaconta-11,17(34),18,20(33),23(28),24,26-heptaene-8,14-dione is CS(=O)(=O)N1CCC(N2CC(C3/C=C\COC(=O)N4CCCC4CN4CCCCc5cc(Cl)ccc5COc5ccc(cc54)S(=O)(=O)NC3=O)C2)CC1.

What is the InChIKey of (11E)-26-chloro-13-[1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]-16,16-dioxo-9,21-dioxa-16λ6-thia-1,7,15-triazapentacyclo[15.15.2.03,7.020,33.023,28]tetratriaconta-11,17(34),18,20(33),23(28),24,26-heptaene-8,14-dione?

The InChIKey is ZFKVRGHKBJHUAR-YVMONPNESA-N. The full InChI is InChI=1S/C37H48ClN5O8S2/c1-52(46,47)42-17-13-30(14-18-42)41-22-28(23-41)33-8-5-19-50-37(45)43-16-4-7-31(43)24-40-15-3-2-6-26-20-29(38)10-9-27(26)25-51-35-12-11-32(21-34(35)40)53(48,49)39-36(33)44/h5,8-12,20-21,28,30-31,33H,2-4,6-7,13-19,22-25H2,1H3,(H,39,44)/b8-5-.

What are the key properties of (11E)-26-chloro-13-[1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]-16,16-dioxo-9,21-dioxa-16λ6-thia-1,7,15-triazapentacyclo[15.15.2.03,7.020,33.023,28]tetratriaconta-11,17(34),18,20(33),23(28),24,26-heptaene-8,14-dione?

(11E)-26-chloro-13-[1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]-16,16-dioxo-9,21-dioxa-16λ6-thia-1,7,15-triazapentacyclo[15.15.2.03,7.020,33.023,28]tetratriaconta-11,17(34),18,20(33),23(28),24,26-heptaene-8,14-dione has a molecular weight of 790.40 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (11E)-26-chloro-13-[1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]-16,16-dioxo-9,21-dioxa-16λ6-thia-1,7,15-triazapentacyclo[15.15.2.03,7.020,33.023,28]tetratriaconta-11,17(34),18,20(33),23(28),24,26-heptaene-8,14-dione is sourced from PubChem (CID 167299233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).