3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoic acid

C24H24N4O4S — CID 67216831

About 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoic acid

3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoic acid (PubChem CID 67216831) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoic acid
• PubChem CID: 67216831
• Molecular Formula: C24H24N4O4S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.15
• IUPAC Name: 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoic acid
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(C=CC(=O)O)nc(C4CCCCC4)n23)cc1
• InChI: InChI=1S/C24H24N4O4S/c1-16-7-9-18(10-8-16)33(31,32)27-14-13-20-24(27)25-15-21-19(11-12-22(29)30)26-23(28(20)21)17-5-3-2-4-6-17/h7-15,17H,2-6H2,1H3,(H,29,30)
• InChIKey: PFJMDMMWSNSDON-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 106.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoic acid?

The IUPAC name of 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoic acid (CID 67216831) is 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoic acid.

What is the SMILES notation for 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoic acid?

The canonical SMILES for 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoic acid is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(C=CC(=O)O)nc(C4CCCCC4)n23)cc1.

What is the InChIKey of 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoic acid?

The InChIKey is PFJMDMMWSNSDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-16-7-9-18(10-8-16)33(31,32)27-14-13-20-24(27)25-15-21-19(11-12-22(29)30)26-23(28(20)21)17-5-3-2-4-6-17/h7-15,17H,2-6H2,1H3,(H,29,30).

What are the key properties of 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoic acid?

3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoic acid has a molecular weight of 464.55 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoic acid is sourced from PubChem (CID 67216831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).