4-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid

C18H17NO5S — CID 123107006

IUPAC4-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCC(=O)Nc1ccc(C(=O)CS(=O)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H17NO5S/c1-12(20)19-16-8-6-14(7-9-16)17(21)11-25(24)10-13-2-4-15(5-3-13)18(22)23/h2-9H,10-11H2,1H3,(H,19,20)(H,22,23)
InChIKeyXXXNPFDHPJKIRW-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.47
Rot. Bonds7

About 4-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid

4-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid (PubChem CID 123107006) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is 4-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
PubChem CID123107006
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name4-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCC(=O)Nc1ccc(C(=O)CS(=O)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H17NO5S/c1-12(20)19-16-8-6-14(7-9-16)17(21)11-25(24)10-13-2-4-15(5-3-13)18(22)23/h2-9H,10-11H2,1H3,(H,19,20)(H,22,23)
InChIKeyXXXNPFDHPJKIRW-UHFFFAOYSA-N
XLogP2.47
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109841
4-[[2-(4-chlorophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106983
4-[[2-[(4-cyanophenyl)methylsulfinyl]acetyl]amino]benzoic acid
CID 123119208
4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218
4-(4-acetamidoanilino)benzoic acid
CID 11425691
4-[[4-[(4-acetamidobenzoyl)amino]benzoyl]amino]benzoic acid
CID 155141284
2-benzylsulfinyl-1-(4-propan-2-ylphenyl)ethanone
CID 64639260
4-[[2-(2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106760
N-[4-[2-(4-chlorophenyl)acetyl]phenyl]acetamide
CID 43337926
4-(4-acetamidophenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298256
4-acetamidobenzoic acid;butanoic acid
CID 159836092
4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid
CID 123109907

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The IUPAC name of 4-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid (CID 123107006) is 4-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 4-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 4-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid is CC(=O)Nc1ccc(C(=O)CS(=O)Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The InChIKey is XXXNPFDHPJKIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-12(20)19-16-8-6-14(7-9-16)17(21)11-25(24)10-13-2-4-15(5-3-13)18(22)23/h2-9H,10-11H2,1H3,(H,19,20)(H,22,23).
What are the key properties of 4-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid?
4-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid has a molecular weight of 359.40 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123107006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).