(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate

Name: (2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₉H₂₆N₂O₅S — CID 2557964

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate

SMILESO=C(OCC(=O)N1CCCC1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1

InChIInChI=1S/C19H26N2O5S/c22-18(20-11-5-6-12-20)15-26-19(23)16-7-9-17(10-8-16)27(24,25)21-13-3-1-2-4-14-21/h7-10H,1-6,11-15H2

InChIKeyCDDLTSMSRYOOEB-UHFFFAOYSA-N

MW394.49 g/mol

LogP2.03

Rot. Bonds5

About (2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate

(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2557964) has the molecular formula C₁₉H₂₆N₂O₅S and a molecular weight of 394.49 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name	(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID	2557964
Molecular Formula	C₁₉H₂₆N₂O₅S
Molecular Weight	394.49 g/mol
Exact Mass	394.16
IUPAC Name	(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
SMILES	O=C(OCC(=O)N1CCCC1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChI	InChI=1S/C19H26N2O5S/c22-18(20-11-5-6-12-20)15-26-19(23)16-7-9-17(10-8-16)27(24,25)21-13-3-1-2-4-14-21/h7-10H,1-6,11-15H2
InChIKey	CDDLTSMSRYOOEB-UHFFFAOYSA-N
XLogP	2.03
TPSA	83.99 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.49
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate?

The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate (CID 2557964) is (2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate.

What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate?

The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate is O=C(OCC(=O)N1CCCC1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.

What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate?

The InChIKey is CDDLTSMSRYOOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c22-18(20-11-5-6-12-20)15-26-19(23)16-7-9-17(10-8-16)27(24,25)21-13-3-1-2-4-14-21/h7-10H,1-6,11-15H2.

What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate?

(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 394.49 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2557964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 2557964 — identifiers, structure, computed properties (public domain)

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