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

C32H32N2O7S2 — CID 6680303

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

2-[[(4S,5R,6R)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6680303) has the molecular formula C32H32N2O7S2 and a molecular weight of 620.75 g/mol. Its IUPAC name is 2-[[(4S,5R,6R)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(4S,5R,6R)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6680303
• Molecular Formula: C32H32N2O7S2
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.17
• IUPAC Name: 2-[[(4S,5R,6R)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)OC(c2ccc(CNS(=O)(=O)c3ccccc3)cc2)O[C@@H]1CSc1ncccc1C(=O)O
• InChI: InChI=1S/C32H32N2O7S2/c1-21-28(20-42-30-27(31(36)37)8-5-17-33-30)40-32(41-29(21)24-13-11-23(19-35)12-14-24)25-15-9-22(10-16-25)18-34-43(38,39)26-6-3-2-4-7-26/h2-17,21,28-29,32,34-35H,18-20H2,1H3,(H,36,37)/t21-,28+,29?,32?/m0/s1
• InChIKey: SQZHZOLDQMOTPS-RIZDXVCXSA-N
• XLogP: 5.33
• TPSA: 135.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[(4S,5R,6R)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6680303) is 2-[[(4S,5R,6R)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[[(4S,5R,6R)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is C[C@@H]1C(c2ccc(CO)cc2)OC(c2ccc(CNS(=O)(=O)c3ccccc3)cc2)O[C@@H]1CSc1ncccc1C(=O)O.

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

The InChIKey is SQZHZOLDQMOTPS-RIZDXVCXSA-N. The full InChI is InChI=1S/C32H32N2O7S2/c1-21-28(20-42-30-27(31(36)37)8-5-17-33-30)40-32(41-29(21)24-13-11-23(19-35)12-14-24)25-15-9-22(10-16-25)18-34-43(38,39)26-6-3-2-4-7-26/h2-17,21,28-29,32,34-35H,18-20H2,1H3,(H,36,37)/t21-,28+,29?,32?/m0/s1.

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

2-[[(4S,5R,6R)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 620.75 g/mol, XLogP of 5.33, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S,5R,6R)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6680303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).