N-[4-[[(2R,4R,6S)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide

C33H34N2O6S2 — CID 6702273

About N-[4-[[(2R,4R,6S)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide

N-[4-[[(2R,4R,6S)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (PubChem CID 6702273) has the molecular formula C33H34N2O6S2 and a molecular weight of 618.78 g/mol. Its IUPAC name is N-[4-[[(2R,4R,6S)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[(2R,4R,6S)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
• PubChem CID: 6702273
• Molecular Formula: C33H34N2O6S2
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.19
• IUPAC Name: N-[4-[[(2R,4R,6S)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(SC[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3ccc(CNS(=O)(=O)c4ccccc4)cc3)O2)cc1
• InChI: InChI=1S/C33H34N2O6S2/c1-23(37)35-28-15-17-30(18-16-28)42-22-29-19-32(26-11-9-25(21-36)10-12-26)41-33(40-29)27-13-7-24(8-14-27)20-34-43(38,39)31-5-3-2-4-6-31/h2-18,29,32-34,36H,19-22H2,1H3,(H,35,37)/t29-,32+,33+/m1/s1
• InChIKey: FRQNCSXETRWCDM-CDSZWMAJSA-N
• XLogP: 5.95
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[[(2R,4R,6S)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (CID 6702273) is N-[4-[[(2R,4R,6S)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide.

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

The canonical SMILES for N-[4-[[(2R,4R,6S)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide is CC(=O)Nc1ccc(SC[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3ccc(CNS(=O)(=O)c4ccccc4)cc3)O2)cc1.

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

The InChIKey is FRQNCSXETRWCDM-CDSZWMAJSA-N. The full InChI is InChI=1S/C33H34N2O6S2/c1-23(37)35-28-15-17-30(18-16-28)42-22-29-19-32(26-11-9-25(21-36)10-12-26)41-33(40-29)27-13-7-24(8-14-27)20-34-43(38,39)31-5-3-2-4-6-31/h2-18,29,32-34,36H,19-22H2,1H3,(H,35,37)/t29-,32+,33+/m1/s1.

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

N-[4-[[(2R,4R,6S)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide has a molecular weight of 618.78 g/mol, XLogP of 5.95, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2R,4R,6S)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 6702273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).