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

C28H38N6O3S — CID 67129874

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

3-(diethylamino)-N-[(1R)-1-[3-[1-(2-hydroxyethyl)indol-3-yl]-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide (PubChem CID 67129874) has the molecular formula C28H38N6O3S and a molecular weight of 538.72 g/mol. Its IUPAC name is 3-(diethylamino)-N-[(1R)-1-[3-[1-(2-hydroxyethyl)indol-3-yl]-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: 3-(diethylamino)-N-[(1R)-1-[3-[1-(2-hydroxyethyl)indol-3-yl]-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide
• PubChem CID: 67129874
• Molecular Formula: C28H38N6O3S
• Molecular Weight: 538.72 g/mol
• Exact Mass: 538.27
• IUPAC Name: 3-(diethylamino)-N-[(1R)-1-[3-[1-(2-hydroxyethyl)indol-3-yl]-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide
• SMILES: CCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(-c2cn(CCO)c3ccccc23)n[nH]1
• InChI: InChI=1S/C28H38N6O3S/c1-3-33(4-2)17-10-20-38(36,37)32-25(16-15-22-11-6-5-7-12-22)28-29-27(30-31-28)24-21-34(18-19-35)26-14-9-8-13-23(24)26/h5-9,11-14,21,25,32,35H,3-4,10,15-20H2,1-2H3,(H,29,30,31)/t25-/m1/s1
• InChIKey: RRBFTBZIMGEJSW-RUZDIDTESA-N
• XLogP: 3.74
• TPSA: 116.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.72
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(diethylamino)-N-[(1R)-1-[3-[1-(2-hydroxyethyl)indol-3-yl]-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide (CID 67129874) is 3-(diethylamino)-N-[(1R)-1-[3-[1-(2-hydroxyethyl)indol-3-yl]-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide.

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

The canonical SMILES for 3-(diethylamino)-N-[(1R)-1-[3-[1-(2-hydroxyethyl)indol-3-yl]-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide is CCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(-c2cn(CCO)c3ccccc23)n[nH]1.

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

The InChIKey is RRBFTBZIMGEJSW-RUZDIDTESA-N. The full InChI is InChI=1S/C28H38N6O3S/c1-3-33(4-2)17-10-20-38(36,37)32-25(16-15-22-11-6-5-7-12-22)28-29-27(30-31-28)24-21-34(18-19-35)26-14-9-8-13-23(24)26/h5-9,11-14,21,25,32,35H,3-4,10,15-20H2,1-2H3,(H,29,30,31)/t25-/m1/s1.

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

3-(diethylamino)-N-[(1R)-1-[3-[1-(2-hydroxyethyl)indol-3-yl]-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide has a molecular weight of 538.72 g/mol, XLogP of 3.74, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(diethylamino)-N-[(1R)-1-[3-[1-(2-hydroxyethyl)indol-3-yl]-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide is sourced from PubChem (CID 67129874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).