3-chloro-N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-4-fluorobenzenesulfonamide

C13H15ClFNO5S — CID 3491810

IUPAC3-chloro-N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCOC1C=CC(CNS(=O)(=O)c2ccc(F)c(Cl)c2)(OC)O1
InChIInChI=1S/C13H15ClFNO5S/c1-19-12-5-6-13(20-2,21-12)8-16-22(17,18)9-3-4-11(15)10(14)7-9/h3-7,12,16H,8H2,1-2H3
InChIKeyIUUVDANLMRFYKD-UHFFFAOYSA-N
MW351.78 g/mol
LogP1.66
Rot. Bonds6

About 3-chloro-N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-4-fluorobenzenesulfonamide

3-chloro-N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-4-fluorobenzenesulfonamide (PubChem CID 3491810) has the molecular formula C13H15ClFNO5S and a molecular weight of 351.78 g/mol. Its IUPAC name is 3-chloro-N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-4-fluorobenzenesulfonamide
PubChem CID3491810
Molecular FormulaC13H15ClFNO5S
Molecular Weight351.78 g/mol
Exact Mass351.03
IUPAC Name3-chloro-N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCOC1C=CC(CNS(=O)(=O)c2ccc(F)c(Cl)c2)(OC)O1
InChIInChI=1S/C13H15ClFNO5S/c1-19-12-5-6-13(20-2,21-12)8-16-22(17,18)9-3-4-11(15)10(14)7-9/h3-7,12,16H,8H2,1-2H3
InChIKeyIUUVDANLMRFYKD-UHFFFAOYSA-N
XLogP1.66
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.78
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-4-fluorobenzenesulfonamide (CID 3491810) is 3-chloro-N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-4-fluorobenzenesulfonamide is COC1C=CC(CNS(=O)(=O)c2ccc(F)c(Cl)c2)(OC)O1.
What is the InChIKey of 3-chloro-N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-4-fluorobenzenesulfonamide?
The InChIKey is IUUVDANLMRFYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO5S/c1-19-12-5-6-13(20-2,21-12)8-16-22(17,18)9-3-4-11(15)10(14)7-9/h3-7,12,16H,8H2,1-2H3.
What are the key properties of 3-chloro-N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-4-fluorobenzenesulfonamide has a molecular weight of 351.78 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2,5-dimethoxy-2H-furan-5-yl)methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 3491810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).