(5-fluoro-2-nitrophenyl) 3-(cyclopentylsulfamoyl)benzoate

C18H17FN2O6S — CID 55577155

IUPAC(5-fluoro-2-nitrophenyl) 3-(cyclopentylsulfamoyl)benzoate
SMILESO=C(Oc1cc(F)ccc1[N+](=O)[O-])c1cccc(S(=O)(=O)NC2CCCC2)c1
InChIInChI=1S/C18H17FN2O6S/c19-13-8-9-16(21(23)24)17(11-13)27-18(22)12-4-3-7-15(10-12)28(25,26)20-14-5-1-2-6-14/h3-4,7-11,14,20H,1-2,5-6H2
InChIKeyHVLIJAIOVGVAGD-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.17
Rot. Bonds6

About (5-fluoro-2-nitrophenyl) 3-(cyclopentylsulfamoyl)benzoate

(5-fluoro-2-nitrophenyl) 3-(cyclopentylsulfamoyl)benzoate (PubChem CID 55577155) has the molecular formula C18H17FN2O6S and a molecular weight of 408.41 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 3-(cyclopentylsulfamoyl)benzoate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 3-(cyclopentylsulfamoyl)benzoate
PubChem CID55577155
Molecular FormulaC18H17FN2O6S
Molecular Weight408.41 g/mol
Exact Mass408.08
IUPAC Name(5-fluoro-2-nitrophenyl) 3-(cyclopentylsulfamoyl)benzoate
SMILESO=C(Oc1cc(F)ccc1[N+](=O)[O-])c1cccc(S(=O)(=O)NC2CCCC2)c1
InChIInChI=1S/C18H17FN2O6S/c19-13-8-9-16(21(23)24)17(11-13)27-18(22)12-4-3-7-15(10-12)28(25,26)20-14-5-1-2-6-14/h3-4,7-11,14,20H,1-2,5-6H2
InChIKeyHVLIJAIOVGVAGD-UHFFFAOYSA-N
XLogP3.17
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(5-fluoro-2-nitrophenyl) 3-methoxybenzoate
CID 530765
N-(2-chloro-4-fluorophenyl)-3-(cyclopentylsulfamoyl)benzamide
CID 55577445
1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate
CID 91727008
N-cyclooctyl-3-fluorobenzenesulfonamide
CID 26948335
N-cyclopentyl-3-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 30855365
N-cycloheptyl-3-nitrobenzenesulfonamide
CID 19203727
(5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate
CID 9455312
3-(cyclohexylsulfamoyl)-N-cyclopentylbenzamide
CID 109063195
methyl 3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoate
CID 100692122
3-(cyclopentylsulfamoyl)benzenecarbothioamide
CID 24690582
3-(cyclopentylsulfamoyl)-N-(2-fluorophenyl)benzamide
CID 109063181
(2R)-N-cyclopentyl-2-(5-fluoro-2-nitrophenoxy)propanamide
CID 2631804

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 3-(cyclopentylsulfamoyl)benzoate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 3-(cyclopentylsulfamoyl)benzoate (CID 55577155) is (5-fluoro-2-nitrophenyl) 3-(cyclopentylsulfamoyl)benzoate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 3-(cyclopentylsulfamoyl)benzoate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 3-(cyclopentylsulfamoyl)benzoate is O=C(Oc1cc(F)ccc1[N+](=O)[O-])c1cccc(S(=O)(=O)NC2CCCC2)c1.
What is the InChIKey of (5-fluoro-2-nitrophenyl) 3-(cyclopentylsulfamoyl)benzoate?
The InChIKey is HVLIJAIOVGVAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O6S/c19-13-8-9-16(21(23)24)17(11-13)27-18(22)12-4-3-7-15(10-12)28(25,26)20-14-5-1-2-6-14/h3-4,7-11,14,20H,1-2,5-6H2.
What are the key properties of (5-fluoro-2-nitrophenyl) 3-(cyclopentylsulfamoyl)benzoate?
(5-fluoro-2-nitrophenyl) 3-(cyclopentylsulfamoyl)benzoate has a molecular weight of 408.41 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 3-(cyclopentylsulfamoyl)benzoate is sourced from PubChem (CID 55577155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).