N,N,3-trimethyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]butanamide

C₁₇H₂₆N₄O₅S — CID 47080498

About N,N,3-trimethyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]butanamide

N,N,3-trimethyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]butanamide (PubChem CID 47080498) has the molecular formula C₁₇H₂₆N₄O₅S and a molecular weight of 398.49 g/mol. Its IUPAC name is N,N,3-trimethyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]butanamide.

Molecular Properties

• Compound Name: N,N,3-trimethyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]butanamide
• PubChem CID: 47080498
• Molecular Formula: C₁₇H₂₆N₄O₅S
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.16
• IUPAC Name: N,N,3-trimethyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]butanamide
• SMILES: CC(C)C(C(=O)N(C)C)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C17H26N4O5S/c1-13(2)16(17(22)18(3)4)19-9-11-20(12-10-19)27(25,26)15-8-6-5-7-14(15)21(23)24/h5-8,13,16H,9-12H2,1-4H3
• InChIKey: DRTCODFRZPGYOY-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 104.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 N,N,3-trimethyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]butanamide?

The IUPAC name of N,N,3-trimethyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]butanamide (CID 47080498) is N,N,3-trimethyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]butanamide.

What is the SMILES notation for N,N,3-trimethyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]butanamide?

The canonical SMILES for N,N,3-trimethyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]butanamide is CC(C)C(C(=O)N(C)C)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.

What is the InChIKey of N,N,3-trimethyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]butanamide?

The InChIKey is DRTCODFRZPGYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-13(2)16(17(22)18(3)4)19-9-11-20(12-10-19)27(25,26)15-8-6-5-7-14(15)21(23)24/h5-8,13,16H,9-12H2,1-4H3.

What are the key properties of N,N,3-trimethyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]butanamide?

N,N,3-trimethyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]butanamide has a molecular weight of 398.49 g/mol, XLogP of 1.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,3-trimethyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]butanamide is sourced from PubChem (CID 47080498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 47080498 — identifiers, structure, computed properties (public domain)

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