3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfinylmethyl]benzoic acid

C15H15NO5S — CID 123109670

IUPAC3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESO=C(CS(=O)Cc1cccc(C(=O)O)c1)NCc1ccco1
InChIInChI=1S/C15H15NO5S/c17-14(16-8-13-5-2-6-21-13)10-22(20)9-11-3-1-4-12(7-11)15(18)19/h1-7H,8-10H2,(H,16,17)(H,18,19)
InChIKeyBRJXEBMDEGPBIZ-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.54
Rot. Bonds7

About 3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfinylmethyl]benzoic acid

3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfinylmethyl]benzoic acid (PubChem CID 123109670) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is 3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfinylmethyl]benzoic acid
PubChem CID123109670
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESO=C(CS(=O)Cc1cccc(C(=O)O)c1)NCc1ccco1
InChIInChI=1S/C15H15NO5S/c17-14(16-8-13-5-2-6-21-13)10-22(20)9-11-3-1-4-12(7-11)15(18)19/h1-7H,8-10H2,(H,16,17)(H,18,19)
InChIKeyBRJXEBMDEGPBIZ-UHFFFAOYSA-N
XLogP1.54
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(furan-2-ylmethyl)-2-(2-hydroxyethylsulfinyl)acetamide
CID 123117257
2-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N-(furan-2-ylmethyl)acetamide
CID 95313005
3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid
CID 103242155
3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123098878
3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109681
1-N,3-N-bis(furan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 743261
2-benzhydrylsulfinyl-N-(furan-2-ylmethyl)acetamide
CID 71815599
3-[[2-(4-nitroanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109622
N-(furan-2-ylmethyl)-2-(3-methylphenyl)acetamide
CID 6466784
3-[[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109700
N-(furan-2-ylmethyl)-3-(methoxymethyl)benzamide
CID 35808973
3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109615

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The IUPAC name of 3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfinylmethyl]benzoic acid (CID 123109670) is 3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfinylmethyl]benzoic acid is O=C(CS(=O)Cc1cccc(C(=O)O)c1)NCc1ccco1.
What is the InChIKey of 3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The InChIKey is BRJXEBMDEGPBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c17-14(16-8-13-5-2-6-21-13)10-22(20)9-11-3-1-4-12(7-11)15(18)19/h1-7H,8-10H2,(H,16,17)(H,18,19).
What are the key properties of 3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfinylmethyl]benzoic acid has a molecular weight of 321.35 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123109670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).