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

C39H37N3O5S — CID 6689063

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

N-[[2-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (PubChem CID 6689063) has the molecular formula C39H37N3O5S and a molecular weight of 659.81 g/mol. Its IUPAC name is N-[[2-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[2-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
• PubChem CID: 6689063
• Molecular Formula: C39H37N3O5S
• Molecular Weight: 659.81 g/mol
• Exact Mass: 659.25
• IUPAC Name: N-[[2-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
• SMILES: C[C@@H]1[C@H](Cn2cnc3ccccc32)O[C@H](c2ccc(-c3ccccc3CNS(=O)(=O)c3ccccc3)cc2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C39H37N3O5S/c1-27-37(24-42-26-40-35-13-7-8-14-36(35)42)46-39(47-38(27)30-17-15-28(25-43)16-18-30)31-21-19-29(20-22-31)34-12-6-5-9-32(34)23-41-48(44,45)33-10-3-2-4-11-33/h2-22,26-27,37-39,41,43H,23-25H2,1H3/t27-,37+,38+,39+/m1/s1
• InChIKey: XUNRJFLKMIKMDF-BYQXKIDWSA-N
• XLogP: 7.17
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.81
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[2-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (CID 6689063) is N-[[2-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.

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

The canonical SMILES for N-[[2-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is C[C@@H]1[C@H](Cn2cnc3ccccc32)O[C@H](c2ccc(-c3ccccc3CNS(=O)(=O)c3ccccc3)cc2)O[C@@H]1c1ccc(CO)cc1.

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

The InChIKey is XUNRJFLKMIKMDF-BYQXKIDWSA-N. The full InChI is InChI=1S/C39H37N3O5S/c1-27-37(24-42-26-40-35-13-7-8-14-36(35)42)46-39(47-38(27)30-17-15-28(25-43)16-18-30)31-21-19-29(20-22-31)34-12-6-5-9-32(34)23-41-48(44,45)33-10-3-2-4-11-33/h2-22,26-27,37-39,41,43H,23-25H2,1H3/t27-,37+,38+,39+/m1/s1.

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

N-[[2-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 659.81 g/mol, XLogP of 7.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 6689063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).