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

C36H42N2O6S — CID 6685226

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

N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (PubChem CID 6685226) has the molecular formula C36H42N2O6S and a molecular weight of 630.81 g/mol. Its IUPAC name is N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
• PubChem CID: 6685226
• Molecular Formula: C36H42N2O6S
• Molecular Weight: 630.81 g/mol
• Exact Mass: 630.28
• IUPAC Name: N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CNS(=O)(=O)c3ccccc3)cc2)O[C@@H]1CN(C)[C@@H](C)[C@H](O)c1ccccc1
• InChI: InChI=1S/C36H42N2O6S/c1-25-33(23-38(3)26(2)34(40)29-10-6-4-7-11-29)43-36(44-35(25)30-18-16-28(24-39)17-19-30)31-20-14-27(15-21-31)22-37-45(41,42)32-12-8-5-9-13-32/h4-21,25-26,33-37,39-40H,22-24H2,1-3H3/t25-,26-,33+,34-,35?,36+/m0/s1
• InChIKey: AYPOXYIRVZTEDW-VFWATAAFSA-N
• XLogP: 5.50
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.81
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (CID 6685226) is N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.

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

The canonical SMILES for N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CNS(=O)(=O)c3ccccc3)cc2)O[C@@H]1CN(C)[C@@H](C)[C@H](O)c1ccccc1.

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

The InChIKey is AYPOXYIRVZTEDW-VFWATAAFSA-N. The full InChI is InChI=1S/C36H42N2O6S/c1-25-33(23-38(3)26(2)34(40)29-10-6-4-7-11-29)43-36(44-35(25)30-18-16-28(24-39)17-19-30)31-20-14-27(15-21-31)22-37-45(41,42)32-12-8-5-9-13-32/h4-21,25-26,33-37,39-40H,22-24H2,1-3H3/t25-,26-,33+,34-,35?,36+/m0/s1.

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

N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide has a molecular weight of 630.81 g/mol, XLogP of 5.50, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 6685226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).