N-[[3-[4-ethoxy-3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-5-methylphenyl]phenyl]methyl]ethanethioamide

C29H33N3O4S2 — CID 89240340

About N-[[3-[4-ethoxy-3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-5-methylphenyl]phenyl]methyl]ethanethioamide

N-[[3-[4-ethoxy-3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-5-methylphenyl]phenyl]methyl]ethanethioamide (PubChem CID 89240340) has the molecular formula C29H33N3O4S2 and a molecular weight of 551.73 g/mol. Its IUPAC name is N-[[3-[4-ethoxy-3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-5-methylphenyl]phenyl]methyl]ethanethioamide.

Molecular Properties

• Compound Name: N-[[3-[4-ethoxy-3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-5-methylphenyl]phenyl]methyl]ethanethioamide
• PubChem CID: 89240340
• Molecular Formula: C29H33N3O4S2
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.19
• IUPAC Name: N-[[3-[4-ethoxy-3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-5-methylphenyl]phenyl]methyl]ethanethioamide
• SMILES: CCOc1c(C)cc(-c2cccc(CNC(C)=S)c2)cc1S(=O)(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C29H33N3O4S2/c1-4-36-29-19(2)12-23(22-9-7-8-21(13-22)16-30-20(3)37)15-28(29)38(34,35)32-25(18-33)14-24-17-31-27-11-6-5-10-26(24)27/h5-13,15,17,25,31-33H,4,14,16,18H2,1-3H3,(H,30,37)/t25-/m1/s1
• InChIKey: NVZJZWMYONYWFP-RUZDIDTESA-N
• XLogP: 4.86
• TPSA: 103.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-ethoxy-3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-5-methylphenyl]phenyl]methyl]ethanethioamide?

The IUPAC name of N-[[3-[4-ethoxy-3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-5-methylphenyl]phenyl]methyl]ethanethioamide (CID 89240340) is N-[[3-[4-ethoxy-3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-5-methylphenyl]phenyl]methyl]ethanethioamide.

What is the SMILES notation for N-[[3-[4-ethoxy-3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-5-methylphenyl]phenyl]methyl]ethanethioamide?

The canonical SMILES for N-[[3-[4-ethoxy-3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-5-methylphenyl]phenyl]methyl]ethanethioamide is CCOc1c(C)cc(-c2cccc(CNC(C)=S)c2)cc1S(=O)(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12.

What is the InChIKey of N-[[3-[4-ethoxy-3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-5-methylphenyl]phenyl]methyl]ethanethioamide?

The InChIKey is NVZJZWMYONYWFP-RUZDIDTESA-N. The full InChI is InChI=1S/C29H33N3O4S2/c1-4-36-29-19(2)12-23(22-9-7-8-21(13-22)16-30-20(3)37)15-28(29)38(34,35)32-25(18-33)14-24-17-31-27-11-6-5-10-26(24)27/h5-13,15,17,25,31-33H,4,14,16,18H2,1-3H3,(H,30,37)/t25-/m1/s1.

What are the key properties of N-[[3-[4-ethoxy-3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-5-methylphenyl]phenyl]methyl]ethanethioamide?

N-[[3-[4-ethoxy-3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-5-methylphenyl]phenyl]methyl]ethanethioamide has a molecular weight of 551.73 g/mol, XLogP of 4.86, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-ethoxy-3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-5-methylphenyl]phenyl]methyl]ethanethioamide is sourced from PubChem (CID 89240340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).