4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid

C18H17NO6S — CID 123109907

IUPAC4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid
SMILESCOC(=O)c1cccc(CS(=O)CC(=O)Nc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H17NO6S/c1-25-18(23)14-4-2-3-12(9-14)10-26(24)11-16(20)19-15-7-5-13(6-8-15)17(21)22/h2-9H,10-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyAPJOEGAWJLMGGS-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.06
Rot. Bonds7

About 4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid

4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid (PubChem CID 123109907) has the molecular formula C18H17NO6S and a molecular weight of 375.40 g/mol. Its IUPAC name is 4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid
PubChem CID123109907
Molecular FormulaC18H17NO6S
Molecular Weight375.40 g/mol
Exact Mass375.08
IUPAC Name4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid
SMILESCOC(=O)c1cccc(CS(=O)CC(=O)Nc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H17NO6S/c1-25-18(23)14-4-2-3-12(9-14)10-26(24)11-16(20)19-15-7-5-13(6-8-15)17(21)22/h2-9H,10-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyAPJOEGAWJLMGGS-UHFFFAOYSA-N
XLogP2.06
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123098878
3-[[2-(4-nitroanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109622
3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109841
4-[[2-[(4-cyanophenyl)methylsulfinyl]acetyl]amino]benzoic acid
CID 123119208
2-[(R)-benzylsulfinyl]-N-(4-methylphenyl)acetamide
CID 95169335
3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109615
2-[(R)-benzylsulfinyl]-N-(4-chlorophenyl)acetamide
CID 95169344
4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106758
3-[[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylmethyl]benzoic acid
CID 123109739
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid
CID 123109722
3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109681

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid (CID 123109907) is 4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid is COC(=O)c1cccc(CS(=O)CC(=O)Nc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid?
The InChIKey is APJOEGAWJLMGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6S/c1-25-18(23)14-4-2-3-12(9-14)10-26(24)11-16(20)19-15-7-5-13(6-8-15)17(21)22/h2-9H,10-11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid?
4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid has a molecular weight of 375.40 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 123109907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).