FUHBBEZRZSEJFG-GFCCVEGCSA-N

C₁₃H₁₈F₃N₃O₄S — CID 162538188

About FUHBBEZRZSEJFG-GFCCVEGCSA-N

FUHBBEZRZSEJFG-GFCCVEGCSA-N (PubChem CID 162538188) has the molecular formula C₁₃H₁₈F₃N₃O₄S and a molecular weight of 369.37 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: FUHBBEZRZSEJFG-GFCCVEGCSA-N
• PubChem CID: 162538188
• Molecular Formula: C₁₃H₁₈F₃N₃O₄S
• Molecular Weight: 369.37 g/mol
• Exact Mass: 369.10
• IUPAC Name: N-[(2S)-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-yl]-4-nitrobenzenesulfonamide
• SMILES: CC(C)[C@@H](CNCC(F)(F)F)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C13H18F3N3O4S/c1-9(2)12(7-17-8-13(14,15)16)18-24(22,23)11-5-3-10(4-6-11)19(20)21/h3-6,9,12,17-18H,7-8H2,1-2H3/t12-/m1/s1
• InChIKey: FUHBBEZRZSEJFG-GFCCVEGCSA-N
• XLogP: 2.05
• TPSA: 101.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.37
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of FUHBBEZRZSEJFG-GFCCVEGCSA-N?

The IUPAC name of FUHBBEZRZSEJFG-GFCCVEGCSA-N (CID 162538188) is N-[(2S)-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-yl]-4-nitrobenzenesulfonamide.

What is the SMILES notation for FUHBBEZRZSEJFG-GFCCVEGCSA-N?

The canonical SMILES for FUHBBEZRZSEJFG-GFCCVEGCSA-N is CC(C)[C@@H](CNCC(F)(F)F)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of FUHBBEZRZSEJFG-GFCCVEGCSA-N?

The InChIKey is FUHBBEZRZSEJFG-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18F3N3O4S/c1-9(2)12(7-17-8-13(14,15)16)18-24(22,23)11-5-3-10(4-6-11)19(20)21/h3-6,9,12,17-18H,7-8H2,1-2H3/t12-/m1/s1.

What are the key properties of FUHBBEZRZSEJFG-GFCCVEGCSA-N?

FUHBBEZRZSEJFG-GFCCVEGCSA-N has a molecular weight of 369.37 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for FUHBBEZRZSEJFG-GFCCVEGCSA-N is sourced from PubChem (CID 162538188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162538188 — identifiers, structure, computed properties (public domain)

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