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

C20H19NO5S — CID 143767165

IUPAC4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid
SMILESCOc1ccc(CN(Cc2ccco2)S(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H19NO5S/c1-25-17-8-4-15(5-9-17)13-21(14-18-3-2-12-26-18)27(24)19-10-6-16(7-11-19)20(22)23/h2-12H,13-14H2,1H3,(H,22,23)
InChIKeyWMHMHOWESOBCLQ-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.71
Rot. Bonds8

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

4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid (PubChem CID 143767165) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is 4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid.

Molecular Properties

Compound Name4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid
PubChem CID143767165
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Name4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid
SMILESCOc1ccc(CN(Cc2ccco2)S(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H19NO5S/c1-25-17-8-4-15(5-9-17)13-21(14-18-3-2-12-26-18)27(24)19-10-6-16(7-11-19)20(22)23/h2-12H,13-14H2,1H3,(H,22,23)
InChIKeyWMHMHOWESOBCLQ-UHFFFAOYSA-N
XLogP3.71
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.71
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-methoxyphenyl)methyl]sulfinamoyl]benzoic acid?
The IUPAC name of 4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid (CID 143767165) is 4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid.
What is the SMILES notation for 4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid?
The canonical SMILES for 4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid is COc1ccc(CN(Cc2ccco2)S(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid?
The InChIKey is WMHMHOWESOBCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-25-17-8-4-15(5-9-17)13-21(14-18-3-2-12-26-18)27(24)19-10-6-16(7-11-19)20(22)23/h2-12H,13-14H2,1H3,(H,22,23).
What are the key properties of 4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid?
4-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid has a molecular weight of 385.44 g/mol, XLogP of 3.71, 8 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-methoxyphenyl)methyl]sulfinamoyl]benzoic acid is sourced from PubChem (CID 143767165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).