N-butyl-5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-carboxamide

C17H20FNO4S — CID 3583186

IUPACN-butyl-5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-carboxamide
SMILESCCCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1
InChIInChI=1S/C17H20FNO4S/c1-2-3-10-19-17(20)16-9-8-14(23-16)12-24(21,22)11-13-6-4-5-7-15(13)18/h4-9H,2-3,10-12H2,1H3,(H,19,20)
InChIKeyVWULSJKSBGYGQM-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.06
Rot. Bonds8

About N-butyl-5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-carboxamide

N-butyl-5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-carboxamide (PubChem CID 3583186) has the molecular formula C17H20FNO4S and a molecular weight of 353.42 g/mol. Its IUPAC name is N-butyl-5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-butyl-5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-carboxamide
PubChem CID3583186
Molecular FormulaC17H20FNO4S
Molecular Weight353.42 g/mol
Exact Mass353.11
IUPAC NameN-butyl-5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-carboxamide
SMILESCCCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1
InChIInChI=1S/C17H20FNO4S/c1-2-3-10-19-17(20)16-9-8-14(23-16)12-24(21,22)11-13-6-4-5-7-15(13)18/h4-9H,2-3,10-12H2,1H3,(H,19,20)
InChIKeyVWULSJKSBGYGQM-UHFFFAOYSA-N
XLogP3.06
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.06
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 N-butyl-5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-carboxamide?
The IUPAC name of N-butyl-5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-carboxamide (CID 3583186) is N-butyl-5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-butyl-5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-carboxamide?
The canonical SMILES for N-butyl-5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-carboxamide is CCCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1.
What is the InChIKey of N-butyl-5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-carboxamide?
The InChIKey is VWULSJKSBGYGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO4S/c1-2-3-10-19-17(20)16-9-8-14(23-16)12-24(21,22)11-13-6-4-5-7-15(13)18/h4-9H,2-3,10-12H2,1H3,(H,19,20).
What are the key properties of N-butyl-5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-carboxamide?
N-butyl-5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-carboxamide has a molecular weight of 353.42 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[(2-fluorophenyl)methylsulfonylmethyl]furan-2-carboxamide is sourced from PubChem (CID 3583186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).