(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone

C27H34ClN3O5S — CID 133069139

About (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone

(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone (PubChem CID 133069139) has the molecular formula C27H34ClN3O5S and a molecular weight of 548.11 g/mol. Its IUPAC name is (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone.

Molecular Properties

• Compound Name: (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone
• PubChem CID: 133069139
• Molecular Formula: C27H34ClN3O5S
• Molecular Weight: 548.11 g/mol
• Exact Mass: 547.19
• IUPAC Name: (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone
• SMILES: COc1ccc2oc(C)c(C(=O)N3CCN(C(C)C)CCCN(S(C)(=O)=O)c4cc(Cl)ccc4C3)c2c1
• InChI: InChI=1S/C27H34ClN3O5S/c1-18(2)29-11-6-12-31(37(5,33)34)24-15-21(28)8-7-20(24)17-30(14-13-29)27(32)26-19(3)36-25-10-9-22(35-4)16-23(25)26/h7-10,15-16,18H,6,11-14,17H2,1-5H3
• InChIKey: RIEIICVECRKYPU-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 83.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.11
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone?

The IUPAC name of (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone (CID 133069139) is (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone.

What is the SMILES notation for (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone?

The canonical SMILES for (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone is COc1ccc2oc(C)c(C(=O)N3CCN(C(C)C)CCCN(S(C)(=O)=O)c4cc(Cl)ccc4C3)c2c1.

What is the InChIKey of (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone?

The InChIKey is RIEIICVECRKYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O5S/c1-18(2)29-11-6-12-31(37(5,33)34)24-15-21(28)8-7-20(24)17-30(14-13-29)27(32)26-19(3)36-25-10-9-22(35-4)16-23(25)26/h7-10,15-16,18H,6,11-14,17H2,1-5H3.

What are the key properties of (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone?

(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone has a molecular weight of 548.11 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 133069139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).