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

C34H38N2O6S — CID 6696537

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

N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (PubChem CID 6696537) has the molecular formula C34H38N2O6S and a molecular weight of 602.75 g/mol. Its IUPAC name is N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• PubChem CID: 6696537
• Molecular Formula: C34H38N2O6S
• Molecular Weight: 602.75 g/mol
• Exact Mass: 602.25
• IUPAC Name: N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• SMILES: C[C@@H]([C@H](O)c1ccccc1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(NS(=O)(=O)c3ccccc3)c2)O1
• InChI: InChI=1S/C34H38N2O6S/c1-24(33(38)27-10-5-3-6-11-27)36(2)22-30-21-32(26-18-16-25(23-37)17-19-26)42-34(41-30)28-12-9-13-29(20-28)35-43(39,40)31-14-7-4-8-15-31/h3-20,24,30,32-35,37-38H,21-23H2,1-2H3/t24-,30-,32+,33-,34+/m0/s1
• InChIKey: MOYWMGCRSRZSRS-CEGXRISQSA-N
• XLogP: 5.58
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.75
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (CID 6696537) is N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

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

The canonical SMILES for N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is C[C@@H]([C@H](O)c1ccccc1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(NS(=O)(=O)c3ccccc3)c2)O1.

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

The InChIKey is MOYWMGCRSRZSRS-CEGXRISQSA-N. The full InChI is InChI=1S/C34H38N2O6S/c1-24(33(38)27-10-5-3-6-11-27)36(2)22-30-21-32(26-18-16-25(23-37)17-19-26)42-34(41-30)28-12-9-13-29(20-28)35-43(39,40)31-14-7-4-8-15-31/h3-20,24,30,32-35,37-38H,21-23H2,1-2H3/t24-,30-,32+,33-,34+/m0/s1.

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

N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide has a molecular weight of 602.75 g/mol, XLogP of 5.58, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 6696537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).