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

C30H36N2O6S — CID 6679489

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

N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (PubChem CID 6679489) has the molecular formula C30H36N2O6S and a molecular weight of 552.69 g/mol. Its IUPAC name is N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
• PubChem CID: 6679489
• Molecular Formula: C30H36N2O6S
• Molecular Weight: 552.69 g/mol
• Exact Mass: 552.23
• IUPAC Name: N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
• SMILES: O=S(=O)(NCc1ccc(C2O[C@H](CN3CCC[C@H]3CO)C[C@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1
• InChI: InChI=1S/C30H36N2O6S/c33-20-23-10-12-24(13-11-23)29-17-27(19-32-16-4-5-26(32)21-34)37-30(38-29)25-14-8-22(9-15-25)18-31-39(35,36)28-6-2-1-3-7-28/h1-3,6-15,26-27,29-31,33-34H,4-5,16-21H2/t26-,27-,29+,30?/m0/s1
• InChIKey: YZZPCWBJCFFLOY-PBVKPDCFSA-N
• XLogP: 3.66
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.69
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (CID 6679489) is N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.

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

The canonical SMILES for N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide is O=S(=O)(NCc1ccc(C2O[C@H](CN3CCC[C@H]3CO)C[C@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1.

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

The InChIKey is YZZPCWBJCFFLOY-PBVKPDCFSA-N. The full InChI is InChI=1S/C30H36N2O6S/c33-20-23-10-12-24(13-11-23)29-17-27(19-32-16-4-5-26(32)21-34)37-30(38-29)25-14-8-22(9-15-25)18-31-39(35,36)28-6-2-1-3-7-28/h1-3,6-15,26-27,29-31,33-34H,4-5,16-21H2/t26-,27-,29+,30?/m0/s1.

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

N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide has a molecular weight of 552.69 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 6679489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).