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

C22H23NO5S — CID 143767084

IUPAC4-[furan-2-ylmethyl-[(4-propoxyphenyl)methyl]sulfinamoyl]benzoic acid
SMILESCCCOc1ccc(CN(Cc2ccco2)S(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H23NO5S/c1-2-13-27-19-9-5-17(6-10-19)15-23(16-20-4-3-14-28-20)29(26)21-11-7-18(8-12-21)22(24)25/h3-12,14H,2,13,15-16H2,1H3,(H,24,25)
InChIKeyZIKTUEZLUYTOGE-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.49
Rot. Bonds10

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

4-[furan-2-ylmethyl-[(4-propoxyphenyl)methyl]sulfinamoyl]benzoic acid (PubChem CID 143767084) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[furan-2-ylmethyl-[(4-propoxyphenyl)methyl]sulfinamoyl]benzoic acid.

Molecular Properties

Compound Name4-[furan-2-ylmethyl-[(4-propoxyphenyl)methyl]sulfinamoyl]benzoic acid
PubChem CID143767084
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name4-[furan-2-ylmethyl-[(4-propoxyphenyl)methyl]sulfinamoyl]benzoic acid
SMILESCCCOc1ccc(CN(Cc2ccco2)S(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H23NO5S/c1-2-13-27-19-9-5-17(6-10-19)15-23(16-20-4-3-14-28-20)29(26)21-11-7-18(8-12-21)22(24)25/h3-12,14H,2,13,15-16H2,1H3,(H,24,25)
InChIKeyZIKTUEZLUYTOGE-UHFFFAOYSA-N
XLogP4.49
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[furan-2-ylmethyl-[(4-propoxyphenyl)methyl]sulfinamoyl]benzoic acid?
The IUPAC name of 4-[furan-2-ylmethyl-[(4-propoxyphenyl)methyl]sulfinamoyl]benzoic acid (CID 143767084) is 4-[furan-2-ylmethyl-[(4-propoxyphenyl)methyl]sulfinamoyl]benzoic acid.
What is the SMILES notation for 4-[furan-2-ylmethyl-[(4-propoxyphenyl)methyl]sulfinamoyl]benzoic acid?
The canonical SMILES for 4-[furan-2-ylmethyl-[(4-propoxyphenyl)methyl]sulfinamoyl]benzoic acid is CCCOc1ccc(CN(Cc2ccco2)S(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[furan-2-ylmethyl-[(4-propoxyphenyl)methyl]sulfinamoyl]benzoic acid?
The InChIKey is ZIKTUEZLUYTOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-2-13-27-19-9-5-17(6-10-19)15-23(16-20-4-3-14-28-20)29(26)21-11-7-18(8-12-21)22(24)25/h3-12,14H,2,13,15-16H2,1H3,(H,24,25).
What are the key properties of 4-[furan-2-ylmethyl-[(4-propoxyphenyl)methyl]sulfinamoyl]benzoic acid?
4-[furan-2-ylmethyl-[(4-propoxyphenyl)methyl]sulfinamoyl]benzoic acid has a molecular weight of 413.50 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[furan-2-ylmethyl-[(4-propoxyphenyl)methyl]sulfinamoyl]benzoic acid is sourced from PubChem (CID 143767084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).