N-[3-(1,2-oxazol-4-yl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C₁₇H₂₁N₃O₄S — CID 91814425

About N-[3-(1,2-oxazol-4-yl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[3-(1,2-oxazol-4-yl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 91814425) has the molecular formula C₁₇H₂₁N₃O₄S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-[3-(1,2-oxazol-4-yl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[3-(1,2-oxazol-4-yl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
• PubChem CID: 91814425
• Molecular Formula: C₁₇H₂₁N₃O₄S
• Molecular Weight: 363.44 g/mol
• Exact Mass: 363.13
• IUPAC Name: N-[3-(1,2-oxazol-4-yl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
• SMILES: O=C(NCCCc1cnoc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
• InChI: InChI=1S/C17H21N3O4S/c21-17(18-9-3-4-14-12-19-24-13-14)15-5-7-16(8-6-15)25(22,23)20-10-1-2-11-20/h5-8,12-13H,1-4,9-11H2,(H,18,21)
• InChIKey: JTWTVJJRZAAYDX-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 92.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.44
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2-oxazol-4-yl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide?

The IUPAC name of N-[3-(1,2-oxazol-4-yl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 91814425) is N-[3-(1,2-oxazol-4-yl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

What is the SMILES notation for N-[3-(1,2-oxazol-4-yl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide?

The canonical SMILES for N-[3-(1,2-oxazol-4-yl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide is O=C(NCCCc1cnoc1)c1ccc(S(=O)(=O)N2CCCC2)cc1.

What is the InChIKey of N-[3-(1,2-oxazol-4-yl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide?

The InChIKey is JTWTVJJRZAAYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c21-17(18-9-3-4-14-12-19-24-13-14)15-5-7-16(8-6-15)25(22,23)20-10-1-2-11-20/h5-8,12-13H,1-4,9-11H2,(H,18,21).

What are the key properties of N-[3-(1,2-oxazol-4-yl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide?

N-[3-(1,2-oxazol-4-yl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 363.44 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,2-oxazol-4-yl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 91814425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91814425 — identifiers, structure, computed properties (public domain)

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