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

C40H36N2O6S2 — CID 6680754

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

N-[3-[(4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (PubChem CID 6680754) has the molecular formula C40H36N2O6S2 and a molecular weight of 704.87 g/mol. Its IUPAC name is N-[3-[(4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• PubChem CID: 6680754
• Molecular Formula: C40H36N2O6S2
• Molecular Weight: 704.87 g/mol
• Exact Mass: 704.20
• IUPAC Name: N-[3-[(4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)OC(c2cccc(NS(=O)(=O)c3ccccc3)c2)O[C@@H]1CSc1nc(-c2ccccc2)c(-c2ccccc2)o1
• InChI: InChI=1S/C40H36N2O6S2/c1-27-35(26-49-40-41-36(29-12-5-2-6-13-29)38(48-40)30-14-7-3-8-15-30)46-39(47-37(27)31-22-20-28(25-43)21-23-31)32-16-11-17-33(24-32)42-50(44,45)34-18-9-4-10-19-34/h2-24,27,35,37,39,42-43H,25-26H2,1H3/t27-,35+,37?,39?/m0/s1
• InChIKey: IMDBWHKOUONZRF-WGUKRKIYSA-N
• XLogP: 8.89
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.87
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[(4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (CID 6680754) is N-[3-[(4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

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

The canonical SMILES for N-[3-[(4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is C[C@@H]1C(c2ccc(CO)cc2)OC(c2cccc(NS(=O)(=O)c3ccccc3)c2)O[C@@H]1CSc1nc(-c2ccccc2)c(-c2ccccc2)o1.

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

The InChIKey is IMDBWHKOUONZRF-WGUKRKIYSA-N. The full InChI is InChI=1S/C40H36N2O6S2/c1-27-35(26-49-40-41-36(29-12-5-2-6-13-29)38(48-40)30-14-7-3-8-15-30)46-39(47-37(27)31-22-20-28(25-43)21-23-31)32-16-11-17-33(24-32)42-50(44,45)34-18-9-4-10-19-34/h2-24,27,35,37,39,42-43H,25-26H2,1H3/t27-,35+,37?,39?/m0/s1.

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

N-[3-[(4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide has a molecular weight of 704.87 g/mol, XLogP of 8.89, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 6680754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).