(4-oxo-4-thiophen-2-ylbutyl) 5-(dimethylsulfamoyl)-2-fluorobenzoate

C17H18FNO5S2 — CID 7976129

IUPAC(4-oxo-4-thiophen-2-ylbutyl) 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCCCC(=O)c2cccs2)c1
InChIInChI=1S/C17H18FNO5S2/c1-19(2)26(22,23)12-7-8-14(18)13(11-12)17(21)24-9-3-5-15(20)16-6-4-10-25-16/h4,6-8,10-11H,3,5,9H2,1-2H3
InChIKeyBNPRRVRGXLXCFF-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.96
Rot. Bonds8

About (4-oxo-4-thiophen-2-ylbutyl) 5-(dimethylsulfamoyl)-2-fluorobenzoate

(4-oxo-4-thiophen-2-ylbutyl) 5-(dimethylsulfamoyl)-2-fluorobenzoate (PubChem CID 7976129) has the molecular formula C17H18FNO5S2 and a molecular weight of 399.47 g/mol. Its IUPAC name is (4-oxo-4-thiophen-2-ylbutyl) 5-(dimethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name(4-oxo-4-thiophen-2-ylbutyl) 5-(dimethylsulfamoyl)-2-fluorobenzoate
PubChem CID7976129
Molecular FormulaC17H18FNO5S2
Molecular Weight399.47 g/mol
Exact Mass399.06
IUPAC Name(4-oxo-4-thiophen-2-ylbutyl) 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCCCC(=O)c2cccs2)c1
InChIInChI=1S/C17H18FNO5S2/c1-19(2)26(22,23)12-7-8-14(18)13(11-12)17(21)24-9-3-5-15(20)16-6-4-10-25-16/h4,6-8,10-11H,3,5,9H2,1-2H3
InChIKeyBNPRRVRGXLXCFF-UHFFFAOYSA-N
XLogP2.96
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (4-oxo-4-thiophen-2-ylbutyl) 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 5-(dimethylsulfamoyl)-2-fluorobenzoate (CID 7976129) is (4-oxo-4-thiophen-2-ylbutyl) 5-(dimethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for (4-oxo-4-thiophen-2-ylbutyl) 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for (4-oxo-4-thiophen-2-ylbutyl) 5-(dimethylsulfamoyl)-2-fluorobenzoate is CN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCCCC(=O)c2cccs2)c1.
What is the InChIKey of (4-oxo-4-thiophen-2-ylbutyl) 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is BNPRRVRGXLXCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO5S2/c1-19(2)26(22,23)12-7-8-14(18)13(11-12)17(21)24-9-3-5-15(20)16-6-4-10-25-16/h4,6-8,10-11H,3,5,9H2,1-2H3.
What are the key properties of (4-oxo-4-thiophen-2-ylbutyl) 5-(dimethylsulfamoyl)-2-fluorobenzoate?
(4-oxo-4-thiophen-2-ylbutyl) 5-(dimethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 399.47 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-thiophen-2-ylbutyl) 5-(dimethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 7976129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).