4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol

C29H23BrClNO5S — CID 129139337

About 4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol

4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol (PubChem CID 129139337) has the molecular formula C29H23BrClNO5S and a molecular weight of 612.93 g/mol. Its IUPAC name is 4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol.

Molecular Properties

• Compound Name: 4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
• PubChem CID: 129139337
• Molecular Formula: C29H23BrClNO5S
• Molecular Weight: 612.93 g/mol
• Exact Mass: 611.02
• IUPAC Name: 4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
• SMILES: O=S(=O)(Cc1ccccc1)C1C(O)C2(O)c3ncc(Cl)cc3OC2(c2ccc(Br)cc2)C1c1ccccc1
• InChI: InChI=1S/C29H23BrClNO5S/c30-21-13-11-20(12-14-21)29-24(19-9-5-2-6-10-19)25(38(35,36)17-18-7-3-1-4-8-18)27(33)28(29,34)26-23(37-29)15-22(31)16-32-26/h1-16,24-25,27,33-34H,17H2
• InChIKey: CZROKGQBYTYDHX-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 96.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.93
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol (CID 129139337) is 4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol.

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

The canonical SMILES for 4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol is O=S(=O)(Cc1ccccc1)C1C(O)C2(O)c3ncc(Cl)cc3OC2(c2ccc(Br)cc2)C1c1ccccc1.

What is the InChIKey of 4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?

The InChIKey is CZROKGQBYTYDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrClNO5S/c30-21-13-11-20(12-14-21)29-24(19-9-5-2-6-10-19)25(38(35,36)17-18-7-3-1-4-8-18)27(33)28(29,34)26-23(37-29)15-22(31)16-32-26/h1-16,24-25,27,33-34H,17H2.

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

4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol has a molecular weight of 612.93 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol is sourced from PubChem (CID 129139337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).