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

C33H36N2O5S — CID 6705462

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

N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (PubChem CID 6705462) has the molecular formula C33H36N2O5S and a molecular weight of 572.73 g/mol. Its IUPAC name is N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• PubChem CID: 6705462
• Molecular Formula: C33H36N2O5S
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.23
• IUPAC Name: N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(NS(=O)(=O)c3ccccc3)cc2)O[C@H]1CN(C)Cc1ccccc1
• InChI: InChI=1S/C33H36N2O5S/c1-24-31(22-35(2)21-25-9-5-3-6-10-25)39-33(40-32(24)27-15-13-26(23-36)14-16-27)28-17-19-29(20-18-28)34-41(37,38)30-11-7-4-8-12-30/h3-20,24,31-34,36H,21-23H2,1-2H3/t24-,31+,32?,33+/m1/s1
• InChIKey: AUILXUZSLUPEBJ-RTEVEIKASA-N
• XLogP: 5.90
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (CID 6705462) is N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

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

The canonical SMILES for N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(NS(=O)(=O)c3ccccc3)cc2)O[C@H]1CN(C)Cc1ccccc1.

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

The InChIKey is AUILXUZSLUPEBJ-RTEVEIKASA-N. The full InChI is InChI=1S/C33H36N2O5S/c1-24-31(22-35(2)21-25-9-5-3-6-10-25)39-33(40-32(24)27-15-13-26(23-36)14-16-27)28-17-19-29(20-18-28)34-41(37,38)30-11-7-4-8-12-30/h3-20,24,31-34,36H,21-23H2,1-2H3/t24-,31+,32?,33+/m1/s1.

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

N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide has a molecular weight of 572.73 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 6705462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).