N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide

C35H44N2O5S — CID 5074259

About N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide

N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (PubChem CID 5074259) has the molecular formula C35H44N2O5S and a molecular weight of 604.81 g/mol. Its IUPAC name is N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
• PubChem CID: 5074259
• Molecular Formula: C35H44N2O5S
• Molecular Weight: 604.81 g/mol
• Exact Mass: 604.30
• IUPAC Name: N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
• SMILES: CC1(C)CC2CC(C)(CN2CC2CC(c3ccc(CO)cc3)OC(c3ccc(CNS(=O)(=O)c4ccccc4)cc3)O2)C1
• InChI: InChI=1S/C35H44N2O5S/c1-34(2)18-29-19-35(3,23-34)24-37(29)21-30-17-32(27-13-11-26(22-38)12-14-27)42-33(41-30)28-15-9-25(10-16-28)20-36-43(39,40)31-7-5-4-6-8-31/h4-16,29-30,32-33,36,38H,17-24H2,1-3H3
• InChIKey: RUIIKVIXOABEIS-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.81
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?

The IUPAC name of N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (CID 5074259) is N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.

What is the SMILES notation for N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?

The canonical SMILES for N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide is CC1(C)CC2CC(C)(CN2CC2CC(c3ccc(CO)cc3)OC(c3ccc(CNS(=O)(=O)c4ccccc4)cc3)O2)C1.

What is the InChIKey of N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?

The InChIKey is RUIIKVIXOABEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O5S/c1-34(2)18-29-19-35(3,23-34)24-37(29)21-30-17-32(27-13-11-26(22-38)12-14-27)42-33(41-30)28-15-9-25(10-16-28)20-36-43(39,40)31-7-5-4-6-8-31/h4-16,29-30,32-33,36,38H,17-24H2,1-3H3.

What are the key properties of N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?

N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide has a molecular weight of 604.81 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 5074259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).