[8-[2-(dimethylamino)-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl methanesulfonate

C25H29F3N2O7S2 — CID 130402058

About [8-[2-(dimethylamino)-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl methanesulfonate

[8-[2-(dimethylamino)-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl methanesulfonate (PubChem CID 130402058) has the molecular formula C25H29F3N2O7S2 and a molecular weight of 590.64 g/mol. Its IUPAC name is [8-[2-(dimethylamino)-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [8-[2-(dimethylamino)-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl methanesulfonate
• PubChem CID: 130402058
• Molecular Formula: C25H29F3N2O7S2
• Molecular Weight: 590.64 g/mol
• Exact Mass: 590.14
• IUPAC Name: [8-[2-(dimethylamino)-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl methanesulfonate
• SMILES: CN(C)c1ccc(C(=O)Nc2cc(F)c(F)c(F)c2)cc1S(=O)(=O)C1C2CCC1CC(O)(COS(C)(=O)=O)C2
• InChI: InChI=1S/C25H29F3N2O7S2/c1-30(2)20-7-6-14(24(31)29-17-9-18(26)22(28)19(27)10-17)8-21(20)39(35,36)23-15-4-5-16(23)12-25(32,11-15)13-37-38(3,33)34/h6-10,15-16,23,32H,4-5,11-13H2,1-3H3,(H,29,31)
• InChIKey: QZUBTLDMMDPLHL-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.64
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-[2-(dimethylamino)-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl methanesulfonate?

The IUPAC name of [8-[2-(dimethylamino)-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl methanesulfonate (CID 130402058) is [8-[2-(dimethylamino)-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl methanesulfonate.

What is the SMILES notation for [8-[2-(dimethylamino)-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl methanesulfonate?

The canonical SMILES for [8-[2-(dimethylamino)-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl methanesulfonate is CN(C)c1ccc(C(=O)Nc2cc(F)c(F)c(F)c2)cc1S(=O)(=O)C1C2CCC1CC(O)(COS(C)(=O)=O)C2.

What is the InChIKey of [8-[2-(dimethylamino)-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl methanesulfonate?

The InChIKey is QZUBTLDMMDPLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O7S2/c1-30(2)20-7-6-14(24(31)29-17-9-18(26)22(28)19(27)10-17)8-21(20)39(35,36)23-15-4-5-16(23)12-25(32,11-15)13-37-38(3,33)34/h6-10,15-16,23,32H,4-5,11-13H2,1-3H3,(H,29,31).

What are the key properties of [8-[2-(dimethylamino)-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl methanesulfonate?

[8-[2-(dimethylamino)-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl methanesulfonate has a molecular weight of 590.64 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[2-(dimethylamino)-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl methanesulfonate is sourced from PubChem (CID 130402058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).