4-[(4-ethoxyphenyl)methyl-(furan-2-ylmethyl)sulfinamoyl]benzoic acid

C21H21NO5S — CID 143767183

IUPAC4-[(4-ethoxyphenyl)methyl-(furan-2-ylmethyl)sulfinamoyl]benzoic acid
SMILESCCOc1ccc(CN(Cc2ccco2)S(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H21NO5S/c1-2-26-18-9-5-16(6-10-18)14-22(15-19-4-3-13-27-19)28(25)20-11-7-17(8-12-20)21(23)24/h3-13H,2,14-15H2,1H3,(H,23,24)
InChIKeyHJHNFFJFSNDYOF-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.10
Rot. Bonds9

About 4-[(4-ethoxyphenyl)methyl-(furan-2-ylmethyl)sulfinamoyl]benzoic acid

4-[(4-ethoxyphenyl)methyl-(furan-2-ylmethyl)sulfinamoyl]benzoic acid (PubChem CID 143767183) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[(4-ethoxyphenyl)methyl-(furan-2-ylmethyl)sulfinamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-ethoxyphenyl)methyl-(furan-2-ylmethyl)sulfinamoyl]benzoic acid
PubChem CID143767183
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name4-[(4-ethoxyphenyl)methyl-(furan-2-ylmethyl)sulfinamoyl]benzoic acid
SMILESCCOc1ccc(CN(Cc2ccco2)S(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H21NO5S/c1-2-26-18-9-5-16(6-10-18)14-22(15-19-4-3-13-27-19)28(25)20-11-7-17(8-12-20)21(23)24/h3-13H,2,14-15H2,1H3,(H,23,24)
InChIKeyHJHNFFJFSNDYOF-UHFFFAOYSA-N
XLogP4.10
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxyphenyl)methyl-(furan-2-ylmethyl)sulfinamoyl]benzoic acid?
The IUPAC name of 4-[(4-ethoxyphenyl)methyl-(furan-2-ylmethyl)sulfinamoyl]benzoic acid (CID 143767183) is 4-[(4-ethoxyphenyl)methyl-(furan-2-ylmethyl)sulfinamoyl]benzoic acid.
What is the SMILES notation for 4-[(4-ethoxyphenyl)methyl-(furan-2-ylmethyl)sulfinamoyl]benzoic acid?
The canonical SMILES for 4-[(4-ethoxyphenyl)methyl-(furan-2-ylmethyl)sulfinamoyl]benzoic acid is CCOc1ccc(CN(Cc2ccco2)S(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-ethoxyphenyl)methyl-(furan-2-ylmethyl)sulfinamoyl]benzoic acid?
The InChIKey is HJHNFFJFSNDYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-2-26-18-9-5-16(6-10-18)14-22(15-19-4-3-13-27-19)28(25)20-11-7-17(8-12-20)21(23)24/h3-13H,2,14-15H2,1H3,(H,23,24).
What are the key properties of 4-[(4-ethoxyphenyl)methyl-(furan-2-ylmethyl)sulfinamoyl]benzoic acid?
4-[(4-ethoxyphenyl)methyl-(furan-2-ylmethyl)sulfinamoyl]benzoic acid has a molecular weight of 399.47 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxyphenyl)methyl-(furan-2-ylmethyl)sulfinamoyl]benzoic acid is sourced from PubChem (CID 143767183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).