N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C39H39N3O6S2 — CID 3543213

About N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 3543213) has the molecular formula C39H39N3O6S2 and a molecular weight of 709.89 g/mol. Its IUPAC name is N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 3543213
• Molecular Formula: C39H39N3O6S2
• Molecular Weight: 709.89 g/mol
• Exact Mass: 709.23
• IUPAC Name: N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(C3OC(CSc4ccccn4)CC(c4ccc(CO)cc4)O3)cc2)cc1
• InChI: InChI=1S/C39H39N3O6S2/c1-27-10-20-34(21-11-27)50(45,46)42-35(23-28-7-3-2-4-8-28)38(44)41-32-18-16-31(17-19-32)39-47-33(26-49-37-9-5-6-22-40-37)24-36(48-39)30-14-12-29(25-43)13-15-30/h2-22,33,35-36,39,42-43H,23-26H2,1H3,(H,41,44)
• InChIKey: SOEUXLLKJULINZ-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.89
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The IUPAC name of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 3543213) is N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

What is the SMILES notation for N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The canonical SMILES for N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(C3OC(CSc4ccccn4)CC(c4ccc(CO)cc4)O3)cc2)cc1.

What is the InChIKey of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The InChIKey is SOEUXLLKJULINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O6S2/c1-27-10-20-34(21-11-27)50(45,46)42-35(23-28-7-3-2-4-8-28)38(44)41-32-18-16-31(17-19-32)39-47-33(26-49-37-9-5-6-22-40-37)24-36(48-39)30-14-12-29(25-43)13-15-30/h2-22,33,35-36,39,42-43H,23-26H2,1H3,(H,41,44).

What are the key properties of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 709.89 g/mol, XLogP of 6.75, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 3543213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).