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

C18H20FNO4S — CID 156735726

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 Namebenzyl 5-[(4-fluorophenyl)sulfonylamino]pentanoate
PubChem CID156735726
Molecular FormulaC18H20FNO4S
Molecular Weight365.43 g/mol
Exact Mass365.11
IUPAC Namebenzyl 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
XLogP3.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).