9-[(E)-3-[4-chloro-2-(dimethylsulfamoylamino)-5-methoxyphenyl]prop-2-enoyl]-3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane

C26H33ClFN5O4S — CID 58946903

About 9-[(E)-3-[4-chloro-2-(dimethylsulfamoylamino)-5-methoxyphenyl]prop-2-enoyl]-3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane

9-[(E)-3-[4-chloro-2-(dimethylsulfamoylamino)-5-methoxyphenyl]prop-2-enoyl]-3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane (PubChem CID 58946903) has the molecular formula C26H33ClFN5O4S and a molecular weight of 566.10 g/mol. Its IUPAC name is 9-[(E)-3-[4-chloro-2-(dimethylsulfamoylamino)-5-methoxyphenyl]prop-2-enoyl]-3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane.

Molecular Properties

• Compound Name: 9-[(E)-3-[4-chloro-2-(dimethylsulfamoylamino)-5-methoxyphenyl]prop-2-enoyl]-3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane
• PubChem CID: 58946903
• Molecular Formula: C26H33ClFN5O4S
• Molecular Weight: 566.10 g/mol
• Exact Mass: 565.19
• IUPAC Name: 9-[(E)-3-[4-chloro-2-(dimethylsulfamoylamino)-5-methoxyphenyl]prop-2-enoyl]-3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane
• SMILES: COc1cc(/C=C/C(=O)N2C3CN(C)CC2CN(Cc2ccc(F)cc2)C3)c(NS(=O)(=O)N(C)C)cc1Cl
• InChI: InChI=1S/C26H33ClFN5O4S/c1-30(2)38(35,36)29-24-12-23(27)25(37-4)11-19(24)7-10-26(34)33-21-14-31(3)15-22(33)17-32(16-21)13-18-5-8-20(28)9-6-18/h5-12,21-22,29H,13-17H2,1-4H3/b10-7+
• InChIKey: NTAOPJUMTXSOQH-JXMROGBWSA-N
• XLogP: 2.75
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.10
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(E)-3-[4-chloro-2-(dimethylsulfamoylamino)-5-methoxyphenyl]prop-2-enoyl]-3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane?

The IUPAC name of 9-[(E)-3-[4-chloro-2-(dimethylsulfamoylamino)-5-methoxyphenyl]prop-2-enoyl]-3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane (CID 58946903) is 9-[(E)-3-[4-chloro-2-(dimethylsulfamoylamino)-5-methoxyphenyl]prop-2-enoyl]-3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane.

What is the SMILES notation for 9-[(E)-3-[4-chloro-2-(dimethylsulfamoylamino)-5-methoxyphenyl]prop-2-enoyl]-3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane?

The canonical SMILES for 9-[(E)-3-[4-chloro-2-(dimethylsulfamoylamino)-5-methoxyphenyl]prop-2-enoyl]-3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane is COc1cc(/C=C/C(=O)N2C3CN(C)CC2CN(Cc2ccc(F)cc2)C3)c(NS(=O)(=O)N(C)C)cc1Cl.

What is the InChIKey of 9-[(E)-3-[4-chloro-2-(dimethylsulfamoylamino)-5-methoxyphenyl]prop-2-enoyl]-3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane?

The InChIKey is NTAOPJUMTXSOQH-JXMROGBWSA-N. The full InChI is InChI=1S/C26H33ClFN5O4S/c1-30(2)38(35,36)29-24-12-23(27)25(37-4)11-19(24)7-10-26(34)33-21-14-31(3)15-22(33)17-32(16-21)13-18-5-8-20(28)9-6-18/h5-12,21-22,29H,13-17H2,1-4H3/b10-7+.

What are the key properties of 9-[(E)-3-[4-chloro-2-(dimethylsulfamoylamino)-5-methoxyphenyl]prop-2-enoyl]-3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane?

9-[(E)-3-[4-chloro-2-(dimethylsulfamoylamino)-5-methoxyphenyl]prop-2-enoyl]-3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane has a molecular weight of 566.10 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(E)-3-[4-chloro-2-(dimethylsulfamoylamino)-5-methoxyphenyl]prop-2-enoyl]-3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane is sourced from PubChem (CID 58946903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).