[2-oxo-2-(pentylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate

C15H21FN2O5S — CID 34876926

IUPAC[2-oxo-2-(pentylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCCCCCNC(=O)COC(=O)c1cc(S(=O)(=O)NC)ccc1F
InChIInChI=1S/C15H21FN2O5S/c1-3-4-5-8-18-14(19)10-23-15(20)12-9-11(6-7-13(12)16)24(21,22)17-2/h6-7,9,17H,3-5,8,10H2,1-2H3,(H,18,19)
InChIKeyNOJYJXUTXLAKBI-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.20
Rot. Bonds9

About [2-oxo-2-(pentylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate

[2-oxo-2-(pentylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate (PubChem CID 34876926) has the molecular formula C15H21FN2O5S and a molecular weight of 360.41 g/mol. Its IUPAC name is [2-oxo-2-(pentylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
PubChem CID34876926
Molecular FormulaC15H21FN2O5S
Molecular Weight360.41 g/mol
Exact Mass360.12
IUPAC Name[2-oxo-2-(pentylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCCCCCNC(=O)COC(=O)c1cc(S(=O)(=O)NC)ccc1F
InChIInChI=1S/C15H21FN2O5S/c1-3-4-5-8-18-14(19)10-23-15(20)12-9-11(6-7-13(12)16)24(21,22)17-2/h6-7,9,17H,3-5,8,10H2,1-2H3,(H,18,19)
InChIKeyNOJYJXUTXLAKBI-UHFFFAOYSA-N
XLogP1.20
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18169512
[2-(2-methylpropylamino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085309
[2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate
CID 55401451
[2-(tert-butylamino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085308
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18202301
[2-(3-fluoroanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085307
[2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085306
(4-chlorophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125487
[2-(3-acetylanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 55313015
(4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 46663557
[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18202293
[2-(3-methylbutylamino)-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7974945

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(pentylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate (CID 34876926) is [2-oxo-2-(pentylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(pentylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(pentylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate is CCCCCNC(=O)COC(=O)c1cc(S(=O)(=O)NC)ccc1F.
What is the InChIKey of [2-oxo-2-(pentylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The InChIKey is NOJYJXUTXLAKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O5S/c1-3-4-5-8-18-14(19)10-23-15(20)12-9-11(6-7-13(12)16)24(21,22)17-2/h6-7,9,17H,3-5,8,10H2,1-2H3,(H,18,19).
What are the key properties of [2-oxo-2-(pentylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate?
[2-oxo-2-(pentylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate has a molecular weight of 360.41 g/mol, XLogP of 1.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 34876926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).