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

C39H40N2O5S — CID 6700315

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

N-[[3-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (PubChem CID 6700315) has the molecular formula C39H40N2O5S and a molecular weight of 648.83 g/mol. Its IUPAC name is N-[[3-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
• PubChem CID: 6700315
• Molecular Formula: C39H40N2O5S
• Molecular Weight: 648.83 g/mol
• Exact Mass: 648.27
• IUPAC Name: N-[[3-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
• SMILES: CN(Cc1ccccc1)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNS(=O)(=O)c4ccccc4)c3)cc2)O1
• InChI: InChI=1S/C39H40N2O5S/c1-41(26-29-9-4-2-5-10-29)27-36-24-38(33-17-15-30(28-42)16-18-33)46-39(45-36)34-21-19-32(20-22-34)35-12-8-11-31(23-35)25-40-47(43,44)37-13-6-3-7-14-37/h2-23,36,38-40,42H,24-28H2,1H3/t36-,38+,39+/m1/s1
• InChIKey: VRTRFIDOWAIEMR-SHMWHNMASA-N
• XLogP: 7.00
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.83
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[3-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (CID 6700315) is N-[[3-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.

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

The canonical SMILES for N-[[3-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is CN(Cc1ccccc1)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNS(=O)(=O)c4ccccc4)c3)cc2)O1.

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

The InChIKey is VRTRFIDOWAIEMR-SHMWHNMASA-N. The full InChI is InChI=1S/C39H40N2O5S/c1-41(26-29-9-4-2-5-10-29)27-36-24-38(33-17-15-30(28-42)16-18-33)46-39(45-36)34-21-19-32(20-22-34)35-12-8-11-31(23-35)25-40-47(43,44)37-13-6-3-7-14-37/h2-23,36,38-40,42H,24-28H2,1H3/t36-,38+,39+/m1/s1.

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

N-[[3-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 648.83 g/mol, XLogP of 7.00, 12 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,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 6700315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).