2-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methylamino]cyclohexan-1-ol

C29H31N5O4S — CID 67361443

About 2-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methylamino]cyclohexan-1-ol

2-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methylamino]cyclohexan-1-ol (PubChem CID 67361443) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is 2-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methylamino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 2-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methylamino]cyclohexan-1-ol
• PubChem CID: 67361443
• Molecular Formula: C29H31N5O4S
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.21
• IUPAC Name: 2-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methylamino]cyclohexan-1-ol
• SMILES: COc1ccc(-c2nc(CNC3CCCCC3O)n3c2cnc2c3ccn2S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C29H31N5O4S/c1-19-7-13-22(14-8-19)39(36,37)33-16-15-24-29(33)31-17-25-28(20-9-11-21(38-2)12-10-20)32-27(34(24)25)18-30-23-5-3-4-6-26(23)35/h7-17,23,26,30,35H,3-6,18H2,1-2H3
• InChIKey: XTAGKJMUWBTTDP-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 110.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methylamino]cyclohexan-1-ol?

The IUPAC name of 2-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methylamino]cyclohexan-1-ol (CID 67361443) is 2-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methylamino]cyclohexan-1-ol.

What is the SMILES notation for 2-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methylamino]cyclohexan-1-ol?

The canonical SMILES for 2-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methylamino]cyclohexan-1-ol is COc1ccc(-c2nc(CNC3CCCCC3O)n3c2cnc2c3ccn2S(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of 2-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methylamino]cyclohexan-1-ol?

The InChIKey is XTAGKJMUWBTTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-19-7-13-22(14-8-19)39(36,37)33-16-15-24-29(33)31-17-25-28(20-9-11-21(38-2)12-10-20)32-27(34(24)25)18-30-23-5-3-4-6-26(23)35/h7-17,23,26,30,35H,3-6,18H2,1-2H3.

What are the key properties of 2-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methylamino]cyclohexan-1-ol?

2-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methylamino]cyclohexan-1-ol has a molecular weight of 545.67 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methylamino]cyclohexan-1-ol is sourced from PubChem (CID 67361443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).