2-[4-[4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile

C29H27N5O2S — CID 135142447

About 2-[4-[4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile

2-[4-[4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile (PubChem CID 135142447) has the molecular formula C29H27N5O2S and a molecular weight of 509.64 g/mol. Its IUPAC name is 2-[4-[4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
• PubChem CID: 135142447
• Molecular Formula: C29H27N5O2S
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.19
• IUPAC Name: 2-[4-[4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
• SMILES: CS(=O)(=O)c1ccc(-c2ccc(-c3nc4cnc5[nH]ccc5c4n3C3CCC(CC#N)CC3)cc2)cc1
• InChI: InChI=1S/C29H27N5O2S/c1-37(35,36)24-12-8-21(9-13-24)20-4-6-22(7-5-20)29-33-26-18-32-28-25(15-17-31-28)27(26)34(29)23-10-2-19(3-11-23)14-16-30/h4-9,12-13,15,17-19,23H,2-3,10-11,14H2,1H3,(H,31,32)
• InChIKey: QCVRBWJVIKUJFH-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 104.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?

The IUPAC name of 2-[4-[4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile (CID 135142447) is 2-[4-[4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile.

What is the SMILES notation for 2-[4-[4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?

The canonical SMILES for 2-[4-[4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile is CS(=O)(=O)c1ccc(-c2ccc(-c3nc4cnc5[nH]ccc5c4n3C3CCC(CC#N)CC3)cc2)cc1.

What is the InChIKey of 2-[4-[4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?

The InChIKey is QCVRBWJVIKUJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2S/c1-37(35,36)24-12-8-21(9-13-24)20-4-6-22(7-5-20)29-33-26-18-32-28-25(15-17-31-28)27(26)34(29)23-10-2-19(3-11-23)14-16-30/h4-9,12-13,15,17-19,23H,2-3,10-11,14H2,1H3,(H,31,32).

What are the key properties of 2-[4-[4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?

2-[4-[4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile has a molecular weight of 509.64 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 135142447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).