3-(diethylamino)-N-[(1R)-1-[5-[(1-methylindol-3-yl)methyl]-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide

C28H38N6O2S — CID 67129768

About 3-(diethylamino)-N-[(1R)-1-[5-[(1-methylindol-3-yl)methyl]-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide

3-(diethylamino)-N-[(1R)-1-[5-[(1-methylindol-3-yl)methyl]-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide (PubChem CID 67129768) has the molecular formula C28H38N6O2S and a molecular weight of 522.72 g/mol. Its IUPAC name is 3-(diethylamino)-N-[(1R)-1-[5-[(1-methylindol-3-yl)methyl]-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: 3-(diethylamino)-N-[(1R)-1-[5-[(1-methylindol-3-yl)methyl]-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide
• PubChem CID: 67129768
• Molecular Formula: C28H38N6O2S
• Molecular Weight: 522.72 g/mol
• Exact Mass: 522.28
• IUPAC Name: 3-(diethylamino)-N-[(1R)-1-[5-[(1-methylindol-3-yl)methyl]-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide
• SMILES: CCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1n[nH]c(Cc2cn(C)c3ccccc23)n1
• InChI: InChI=1S/C28H38N6O2S/c1-4-34(5-2)18-11-19-37(35,36)32-25(17-16-22-12-7-6-8-13-22)28-29-27(30-31-28)20-23-21-33(3)26-15-10-9-14-24(23)26/h6-10,12-15,21,25,32H,4-5,11,16-20H2,1-3H3,(H,29,30,31)/t25-/m1/s1
• InChIKey: WYSSCIOEWQQDFV-RUZDIDTESA-N
• XLogP: 4.21
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.72
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-N-[(1R)-1-[5-[(1-methylindol-3-yl)methyl]-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide?

The IUPAC name of 3-(diethylamino)-N-[(1R)-1-[5-[(1-methylindol-3-yl)methyl]-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide (CID 67129768) is 3-(diethylamino)-N-[(1R)-1-[5-[(1-methylindol-3-yl)methyl]-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide.

What is the SMILES notation for 3-(diethylamino)-N-[(1R)-1-[5-[(1-methylindol-3-yl)methyl]-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide?

The canonical SMILES for 3-(diethylamino)-N-[(1R)-1-[5-[(1-methylindol-3-yl)methyl]-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide is CCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1n[nH]c(Cc2cn(C)c3ccccc23)n1.

What is the InChIKey of 3-(diethylamino)-N-[(1R)-1-[5-[(1-methylindol-3-yl)methyl]-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide?

The InChIKey is WYSSCIOEWQQDFV-RUZDIDTESA-N. The full InChI is InChI=1S/C28H38N6O2S/c1-4-34(5-2)18-11-19-37(35,36)32-25(17-16-22-12-7-6-8-13-22)28-29-27(30-31-28)20-23-21-33(3)26-15-10-9-14-24(23)26/h6-10,12-15,21,25,32H,4-5,11,16-20H2,1-3H3,(H,29,30,31)/t25-/m1/s1.

What are the key properties of 3-(diethylamino)-N-[(1R)-1-[5-[(1-methylindol-3-yl)methyl]-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide?

3-(diethylamino)-N-[(1R)-1-[5-[(1-methylindol-3-yl)methyl]-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide has a molecular weight of 522.72 g/mol, XLogP of 4.21, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(diethylamino)-N-[(1R)-1-[5-[(1-methylindol-3-yl)methyl]-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide is sourced from PubChem (CID 67129768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).