2-[[2-[4-[3-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C38H35NO7S2 — CID 4179532

About 2-[[2-[4-[3-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

2-[[2-[4-[3-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 4179532) has the molecular formula C38H35NO7S2 and a molecular weight of 681.83 g/mol. Its IUPAC name is 2-[[2-[4-[3-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[3-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 4179532
• Molecular Formula: C38H35NO7S2
• Molecular Weight: 681.83 g/mol
• Exact Mass: 681.19
• IUPAC Name: 2-[[2-[4-[3-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(O)c1ccccc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CNS(=O)(=O)c4ccccc4)c3)cc2)O1
• InChI: InChI=1S/C38H35NO7S2/c40-24-26-13-15-29(16-14-26)35-22-32(25-47-36-12-5-4-11-34(36)37(41)42)45-38(46-35)30-19-17-28(18-20-30)31-8-6-7-27(21-31)23-39-48(43,44)33-9-2-1-3-10-33/h1-21,32,35,38-40H,22-25H2,(H,41,42)
• InChIKey: VGYDHFSBVLUFLI-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 122.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.83
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[3-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 2-[[2-[4-[3-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 4179532) is 2-[[2-[4-[3-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 2-[[2-[4-[3-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 2-[[2-[4-[3-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CNS(=O)(=O)c4ccccc4)c3)cc2)O1.

What is the InChIKey of 2-[[2-[4-[3-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is VGYDHFSBVLUFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35NO7S2/c40-24-26-13-15-29(16-14-26)35-22-32(25-47-36-12-5-4-11-34(36)37(41)42)45-38(46-35)30-19-17-28(18-20-30)31-8-6-7-27(21-31)23-39-48(43,44)33-9-2-1-3-10-33/h1-21,32,35,38-40H,22-25H2,(H,41,42).

What are the key properties of 2-[[2-[4-[3-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

2-[[2-[4-[3-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 681.83 g/mol, XLogP of 7.36, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[3-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 4179532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).