N-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide

C46H46N2O5S — CID 6691799

About N-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide

N-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (PubChem CID 6691799) has the molecular formula C46H46N2O5S and a molecular weight of 738.95 g/mol. Its IUPAC name is N-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
• PubChem CID: 6691799
• Molecular Formula: C46H46N2O5S
• Molecular Weight: 738.95 g/mol
• Exact Mass: 738.31
• IUPAC Name: N-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNS(=O)(=O)c4ccccc4)c3)cc2)O[C@H]1CN(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C46H46N2O5S/c1-34-44(32-48(30-35-12-5-2-6-13-35)31-36-14-7-3-8-15-36)52-46(53-45(34)40-22-20-37(33-49)21-23-40)41-26-24-39(25-27-41)42-17-11-16-38(28-42)29-47-54(50,51)43-18-9-4-10-19-43/h2-28,34,44-47,49H,29-33H2,1H3/t34-,44+,45?,46+/m1/s1
• InChIKey: VUKQBAPQWDQKQK-JZMOJLNVSA-N
• XLogP: 8.82
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.95
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?

The IUPAC name of N-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (CID 6691799) is N-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.

What is the SMILES notation for N-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?

The canonical SMILES for N-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNS(=O)(=O)c4ccccc4)c3)cc2)O[C@H]1CN(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of N-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?

The InChIKey is VUKQBAPQWDQKQK-JZMOJLNVSA-N. The full InChI is InChI=1S/C46H46N2O5S/c1-34-44(32-48(30-35-12-5-2-6-13-35)31-36-14-7-3-8-15-36)52-46(53-45(34)40-22-20-37(33-49)21-23-40)41-26-24-39(25-27-41)42-17-11-16-38(28-42)29-47-54(50,51)43-18-9-4-10-19-43/h2-28,34,44-47,49H,29-33H2,1H3/t34-,44+,45?,46+/m1/s1.

What are the key properties of N-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?

N-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 738.95 g/mol, XLogP of 8.82, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 6691799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).