4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]benzenesulfonamide

C20H29N3O3S — CID 25270212

About 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]benzenesulfonamide

4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]benzenesulfonamide (PubChem CID 25270212) has the molecular formula C20H29N3O3S and a molecular weight of 398.58 g/mol. Its IUPAC name is 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]benzenesulfonamide
• PubChem CID: 25270212
• Molecular Formula: C20H29N3O3S
• Molecular Weight: 398.58 g/mol
• Exact Mass: 398.24
• IUPAC Name: 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]benzenesulfonamide
• SMILES: [2H]C([2H])([2H])C([2H])(CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1)C([2H])([2H])[2H]
• InChI: InChI=1S/C20H29N3O3S/c1-15(2)13-23(27(25,26)18-10-8-17(21)9-11-18)14-20(24)19(22)12-16-6-4-3-5-7-16/h3-11,15,19-20,24H,12-14,21-22H2,1-2H3/t19-,20+/m0/s1/i1D3,2D3,15D
• InChIKey: NUMJNKDUHFCFJO-UKLAHMQTSA-N
• XLogP: 1.85
• TPSA: 109.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.58
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]benzenesulfonamide?

The IUPAC name of 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]benzenesulfonamide (CID 25270212) is 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]benzenesulfonamide.

What is the SMILES notation for 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]benzenesulfonamide?

The canonical SMILES for 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]benzenesulfonamide is [2H]C([2H])([2H])C([2H])(CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1)C([2H])([2H])[2H].

What is the InChIKey of 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]benzenesulfonamide?

The InChIKey is NUMJNKDUHFCFJO-UKLAHMQTSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-15(2)13-23(27(25,26)18-10-8-17(21)9-11-18)14-20(24)19(22)12-16-6-4-3-5-7-16/h3-11,15,19-20,24H,12-14,21-22H2,1-2H3/t19-,20+/m0/s1/i1D3,2D3,15D.

What are the key properties of 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]benzenesulfonamide?

4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]benzenesulfonamide has a molecular weight of 398.58 g/mol, XLogP of 1.85, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]benzenesulfonamide is sourced from PubChem (CID 25270212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).