N-[[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide

C43H37N3O6S2 — CID 4069049

About N-[[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide

N-[[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide (PubChem CID 4069049) has the molecular formula C43H37N3O6S2 and a molecular weight of 755.92 g/mol. Its IUPAC name is N-[[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
• PubChem CID: 4069049
• Molecular Formula: C43H37N3O6S2
• Molecular Weight: 755.92 g/mol
• Exact Mass: 755.21
• IUPAC Name: N-[[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
• SMILES: O=S(=O)(NCc1ccc(C2OC(CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)CC(c3ccc(CO)cc3)O2)cc1)c1cccc2cccnc12
• InChI: InChI=1S/C43H37N3O6S2/c47-27-30-18-20-31(21-19-30)37-25-36(28-53-43-46-40(33-9-3-1-4-10-33)41(52-43)34-11-5-2-6-12-34)50-42(51-37)35-22-16-29(17-23-35)26-45-54(48,49)38-15-7-13-32-14-8-24-44-39(32)38/h1-24,36-37,42,45,47H,25-28H2
• InChIKey: TVFDDQJMXHGFNC-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 123.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.92
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

The IUPAC name of N-[[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide (CID 4069049) is N-[[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide is O=S(=O)(NCc1ccc(C2OC(CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)CC(c3ccc(CO)cc3)O2)cc1)c1cccc2cccnc12.

What is the InChIKey of N-[[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

The InChIKey is TVFDDQJMXHGFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37N3O6S2/c47-27-30-18-20-31(21-19-30)37-25-36(28-53-43-46-40(33-9-3-1-4-10-33)41(52-43)34-11-5-2-6-12-34)50-42(51-37)35-22-16-29(17-23-35)26-45-54(48,49)38-15-7-13-32-14-8-24-44-39(32)38/h1-24,36-37,42,45,47H,25-28H2.

What are the key properties of N-[[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

N-[[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide has a molecular weight of 755.92 g/mol, XLogP of 8.87, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide is sourced from PubChem (CID 4069049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).