N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide

C30H31N3O5S2 — CID 6688328

About N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide

N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (PubChem CID 6688328) has the molecular formula C30H31N3O5S2 and a molecular weight of 577.73 g/mol. Its IUPAC name is N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
• PubChem CID: 6688328
• Molecular Formula: C30H31N3O5S2
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.17
• IUPAC Name: N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(CNS(=O)(=O)c3ccccc3)cc2)O[C@H]1CSc1ncccn1
• InChI: InChI=1S/C30H31N3O5S2/c1-21-27(20-39-30-31-16-5-17-32-30)37-29(38-28(21)24-12-10-23(19-34)11-13-24)25-14-8-22(9-15-25)18-33-40(35,36)26-6-3-2-4-7-26/h2-17,21,27-29,33-34H,18-20H2,1H3/t21-,27+,28?,29+/m1/s1
• InChIKey: OGCWLQXADDJHJF-KMWUGFPYSA-N
• XLogP: 5.03
• TPSA: 110.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?

The IUPAC name of N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (CID 6688328) is N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.

What is the SMILES notation for N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?

The canonical SMILES for N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(CNS(=O)(=O)c3ccccc3)cc2)O[C@H]1CSc1ncccn1.

What is the InChIKey of N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?

The InChIKey is OGCWLQXADDJHJF-KMWUGFPYSA-N. The full InChI is InChI=1S/C30H31N3O5S2/c1-21-27(20-39-30-31-16-5-17-32-30)37-29(38-28(21)24-12-10-23(19-34)11-13-24)25-14-8-22(9-15-25)18-33-40(35,36)26-6-3-2-4-7-26/h2-17,21,27-29,33-34H,18-20H2,1H3/t21-,27+,28?,29+/m1/s1.

What are the key properties of N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?

N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide has a molecular weight of 577.73 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 6688328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).