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

C37H34N2O7S2 — CID 6680963

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

2-[[(4S,5S,6R)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6680963) has the molecular formula C37H34N2O7S2 and a molecular weight of 682.82 g/mol. Its IUPAC name is 2-[[(4S,5S,6R)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(4S,5S,6R)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6680963
• Molecular Formula: C37H34N2O7S2
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.18
• IUPAC Name: 2-[[(4S,5S,6R)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1cccnc1SC[C@H]1OC(c2ccc(CNS(=O)(=O)c3ccccc3)cc2)O[C@@H](c2ccc(CO)cc2)[C@@H]1c1ccccc1
• InChI: InChI=1S/C37H34N2O7S2/c40-23-26-15-17-28(18-16-26)34-33(27-8-3-1-4-9-27)32(24-47-35-31(36(41)42)12-7-21-38-35)45-37(46-34)29-19-13-25(14-20-29)22-39-48(43,44)30-10-5-2-6-11-30/h1-21,32-34,37,39-40H,22-24H2,(H,41,42)/t32-,33-,34+,37?/m1/s1
• InChIKey: BZINJPHMHSRQKM-NGXICZJMSA-N
• XLogP: 6.48
• TPSA: 135.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[(4S,5S,6R)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6680963) is 2-[[(4S,5S,6R)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[[(4S,5S,6R)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1SC[C@H]1OC(c2ccc(CNS(=O)(=O)c3ccccc3)cc2)O[C@@H](c2ccc(CO)cc2)[C@@H]1c1ccccc1.

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

The InChIKey is BZINJPHMHSRQKM-NGXICZJMSA-N. The full InChI is InChI=1S/C37H34N2O7S2/c40-23-26-15-17-28(18-16-26)34-33(27-8-3-1-4-9-27)32(24-47-35-31(36(41)42)12-7-21-38-35)45-37(46-34)29-19-13-25(14-20-29)22-39-48(43,44)30-10-5-2-6-11-30/h1-21,32-34,37,39-40H,22-24H2,(H,41,42)/t32-,33-,34+,37?/m1/s1.

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

2-[[(4S,5S,6R)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 682.82 g/mol, XLogP of 6.48, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S,5S,6R)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6680963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).