Benzyl 5-[(4-fluorophenyl)sulfonylamino]pentanoate

Name: Benzyl 5-[(4-fluorophenyl)sulfonylamino]pentanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₈H₂₀FNO₄S — CID 156735726

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

IUPACbenzyl 5-[(4-fluorophenyl)sulfonylamino]pentanoate

SMILESO=C(CCCCNS(=O)(=O)c1ccc(F)cc1)OCc1ccccc1

InChIInChI=1S/C18H20FNO4S/c19-16-9-11-17(12-10-16)25(22,23)20-13-5-4-8-18(21)24-14-15-6-2-1-3-7-15/h1-3,6-7,9-12,20H,4-5,8,13-14H2

InChIKeyNLGHQDXFWCKCII-UHFFFAOYSA-N

MW365.43 g/mol

LogP3.02

Rot. Bonds9

About Benzyl 5-[(4-fluorophenyl)sulfonylamino]pentanoate

Benzyl 5-[(4-fluorophenyl)sulfonylamino]pentanoate (PubChem CID 156735726) has the molecular formula C₁₈H₂₀FNO₄S and a molecular weight of 365.43 g/mol. Its IUPAC name is benzyl 5-[(4-fluorophenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Name	Benzyl 5-[(4-fluorophenyl)sulfonylamino]pentanoate
PubChem CID	156735726
Molecular Formula	C₁₈H₂₀FNO₄S
Molecular Weight	365.43 g/mol
Exact Mass	365.11
IUPAC Name	benzyl 5-[(4-fluorophenyl)sulfonylamino]pentanoate
SMILES	O=C(CCCCNS(=O)(=O)c1ccc(F)cc1)OCc1ccccc1
InChI	InChI=1S/C18H20FNO4S/c19-16-9-11-17(12-10-16)25(22,23)20-13-5-4-8-18(21)24-14-15-6-2-1-3-7-15/h1-3,6-7,9-12,20H,4-5,8,13-14H2
InChIKey	NLGHQDXFWCKCII-UHFFFAOYSA-N
XLogP	3.02
TPSA	72.47 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.43
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Benzyl 5-[(4-fluorophenyl)sulfonylamino]pentanoate?

The IUPAC name of Benzyl 5-[(4-fluorophenyl)sulfonylamino]pentanoate (CID 156735726) is benzyl 5-[(4-fluorophenyl)sulfonylamino]pentanoate.

What is the SMILES notation for Benzyl 5-[(4-fluorophenyl)sulfonylamino]pentanoate?

The canonical SMILES for Benzyl 5-[(4-fluorophenyl)sulfonylamino]pentanoate is O=C(CCCCNS(=O)(=O)c1ccc(F)cc1)OCc1ccccc1.

What is the InChIKey of Benzyl 5-[(4-fluorophenyl)sulfonylamino]pentanoate?

The InChIKey is NLGHQDXFWCKCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4S/c19-16-9-11-17(12-10-16)25(22,23)20-13-5-4-8-18(21)24-14-15-6-2-1-3-7-15/h1-3,6-7,9-12,20H,4-5,8,13-14H2.

What are the key properties of Benzyl 5-[(4-fluorophenyl)sulfonylamino]pentanoate?

Benzyl 5-[(4-fluorophenyl)sulfonylamino]pentanoate has a molecular weight of 365.43 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl 5-[(4-fluorophenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 156735726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 156735726 — identifiers, structure, computed properties (public domain)

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