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

C33H33N3O5S — CID 6689017

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

N-[[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (PubChem CID 6689017) has the molecular formula C33H33N3O5S and a molecular weight of 583.71 g/mol. Its IUPAC name is N-[[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
• PubChem CID: 6689017
• Molecular Formula: C33H33N3O5S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.21
• IUPAC Name: N-[[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
• SMILES: C[C@@H]1[C@H](Cn2cnc3ccccc32)O[C@H](c2ccc(CNS(=O)(=O)c3ccccc3)cc2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C33H33N3O5S/c1-23-31(20-36-22-34-29-9-5-6-10-30(29)36)40-33(41-32(23)26-15-13-25(21-37)14-16-26)27-17-11-24(12-18-27)19-35-42(38,39)28-7-3-2-4-8-28/h2-18,22-23,31-33,35,37H,19-21H2,1H3/t23-,31+,32+,33+/m1/s1
• InChIKey: SSGXHXZJERFHNR-RFJJDEQASA-N
• XLogP: 5.50
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (CID 6689017) is N-[[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.

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

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

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

The InChIKey is SSGXHXZJERFHNR-RFJJDEQASA-N. The full InChI is InChI=1S/C33H33N3O5S/c1-23-31(20-36-22-34-29-9-5-6-10-30(29)36)40-33(41-32(23)26-15-13-25(21-37)14-16-26)27-17-11-24(12-18-27)19-35-42(38,39)28-7-3-2-4-8-28/h2-18,22-23,31-33,35,37H,19-21H2,1H3/t23-,31+,32+,33+/m1/s1.

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

N-[[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide has a molecular weight of 583.71 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 6689017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).