6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one

C26H22BrClN2O5S — CID 129139278

About 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one

6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one (PubChem CID 129139278) has the molecular formula C26H22BrClN2O5S and a molecular weight of 589.90 g/mol. Its IUPAC name is 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one.

Molecular Properties

• Compound Name: 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one
• PubChem CID: 129139278
• Molecular Formula: C26H22BrClN2O5S
• Molecular Weight: 589.90 g/mol
• Exact Mass: 588.01
• IUPAC Name: 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one
• SMILES: O=C1C(S(=O)(=O)N2CCCC2)C(c2ccccc2)C2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3C12O
• InChI: InChI=1S/C26H22BrClN2O5S/c27-18-10-8-17(9-11-18)26-21(16-6-2-1-3-7-16)22(36(33,34)30-12-4-5-13-30)24(31)25(26,32)23-20(35-26)14-19(28)15-29-23/h1-3,6-11,14-15,21-22,32H,4-5,12-13H2
• InChIKey: GUPMGXOTVXICNI-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.90
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one?

The IUPAC name of 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one (CID 129139278) is 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one.

What is the SMILES notation for 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one?

The canonical SMILES for 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one is O=C1C(S(=O)(=O)N2CCCC2)C(c2ccccc2)C2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3C12O.

What is the InChIKey of 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one?

The InChIKey is GUPMGXOTVXICNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClN2O5S/c27-18-10-8-17(9-11-18)26-21(16-6-2-1-3-7-16)22(36(33,34)30-12-4-5-13-30)24(31)25(26,32)23-20(35-26)14-19(28)15-29-23/h1-3,6-11,14-15,21-22,32H,4-5,12-13H2.

What are the key properties of 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one?

6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one has a molecular weight of 589.90 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromophenyl)-10-chloro-2-hydroxy-5-phenyl-4-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-3-one is sourced from PubChem (CID 129139278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).