2-[[2-[4-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

C31H30N2O7S2 — CID 3347214

About 2-[[2-[4-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[2-[4-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 3347214) has the molecular formula C31H30N2O7S2 and a molecular weight of 606.72 g/mol. Its IUPAC name is 2-[[2-[4-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 3347214
• Molecular Formula: C31H30N2O7S2
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.15
• IUPAC Name: 2-[[2-[4-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: CC1C(CSc2ncccc2C(=O)O)OC(c2ccc(NS(=O)(=O)c3ccccc3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C31H30N2O7S2/c1-20-27(19-41-29-26(30(35)36)8-5-17-32-29)39-31(40-28(20)22-11-9-21(18-34)10-12-22)23-13-15-24(16-14-23)33-42(37,38)25-6-3-2-4-7-25/h2-17,20,27-28,31,33-34H,18-19H2,1H3,(H,35,36)
• InChIKey: RCWXQEVYBFIQNE-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 135.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[[2-[4-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 3347214) is 2-[[2-[4-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[[2-[4-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[[2-[4-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is CC1C(CSc2ncccc2C(=O)O)OC(c2ccc(NS(=O)(=O)c3ccccc3)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of 2-[[2-[4-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The InChIKey is RCWXQEVYBFIQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O7S2/c1-20-27(19-41-29-26(30(35)36)8-5-17-32-29)39-31(40-28(20)22-11-9-21(18-34)10-12-22)23-13-15-24(16-14-23)33-42(37,38)25-6-3-2-4-7-25/h2-17,20,27-28,31,33-34H,18-19H2,1H3,(H,35,36).

What are the key properties of 2-[[2-[4-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

2-[[2-[4-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 606.72 g/mol, XLogP of 5.66, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 3347214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).