10-bromo-12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C41H42BrN9O4S2 — CID 157486206

About 10-bromo-12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

10-bromo-12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 157486206) has the molecular formula C41H42BrN9O4S2 and a molecular weight of 868.88 g/mol. Its IUPAC name is 10-bromo-12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

• Compound Name: 10-bromo-12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• PubChem CID: 157486206
• Molecular Formula: C41H42BrN9O4S2
• Molecular Weight: 868.88 g/mol
• Exact Mass: 867.20
• IUPAC Name: 10-bromo-12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(Br)nc(C4CCCCC4)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C4CCCCC4)n23)cc1
• InChI: InChI=1S/C21H21BrN4O2S.C20H21N5O2S/c1-14-7-9-16(10-8-14)29(27,28)25-12-11-17-21(25)23-13-18-19(22)24-20(26(17)18)15-5-3-2-4-6-15;1-14-7-9-16(10-8-14)28(26,27)24-12-11-17-20(24)21-13-18-22-23-19(25(17)18)15-5-3-2-4-6-15/h7-13,15H,2-6H2,1H3;7-13,15H,2-6H2,1H3
• InChIKey: BWSXBICPUFHNTP-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 151.41 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.88
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 10-bromo-12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The IUPAC name of 10-bromo-12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 157486206) is 10-bromo-12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

What is the SMILES notation for 10-bromo-12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The canonical SMILES for 10-bromo-12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(Br)nc(C4CCCCC4)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C4CCCCC4)n23)cc1.

What is the InChIKey of 10-bromo-12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The InChIKey is BWSXBICPUFHNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2S.C20H21N5O2S/c1-14-7-9-16(10-8-14)29(27,28)25-12-11-17-21(25)23-13-18-19(22)24-20(26(17)18)15-5-3-2-4-6-15;1-14-7-9-16(10-8-14)28(26,27)24-12-11-17-20(24)21-13-18-22-23-19(25(17)18)15-5-3-2-4-6-15/h7-13,15H,2-6H2,1H3;7-13,15H,2-6H2,1H3.

What are the key properties of 10-bromo-12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

10-bromo-12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 868.88 g/mol, XLogP of 8.71, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 10-bromo-12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 157486206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).