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

C17H17NO5S — CID 123106758

IUPAC4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCOc1ccccc1NC(=O)CS(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H17NO5S/c1-23-15-5-3-2-4-14(15)18-16(19)11-24(22)10-12-6-8-13(9-7-12)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyXRULUAMJMWGBJO-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.28
Rot. Bonds7

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

4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid (PubChem CID 123106758) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
PubChem CID123106758
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCOc1ccccc1NC(=O)CS(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H17NO5S/c1-23-15-5-3-2-4-14(15)18-16(19)11-24(22)10-12-6-8-13(9-7-12)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyXRULUAMJMWGBJO-UHFFFAOYSA-N
XLogP2.28
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(2-methoxyanilino)-2-oxoethyl]amino]benzoic acid
CID 2329032
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CID 155941258
4-[(2-methoxyphenyl)carbamoylamino]benzoic acid
CID 853793
N-(2-methoxyphenyl)-3-oxo-3-phenylpropanamide
CID 7079
2-(4-acetamidophenyl)-N-(2-methoxyphenyl)acetamide
CID 17410326
2-[[2-(2-methoxyanilino)-2-oxoethyl]disulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2346844
1-[2-(2-methoxyanilino)-2-oxoethoxy]-6-oxopyridine-3-carboxylic acid
CID 82108142
4-[3-[2-(3-methoxypropoxy)anilino]-3-oxopropyl]benzoic acid
CID 119182274
methyl 2-[(2-benzylsulfinylacetyl)amino]-4-chlorobenzoate
CID 22364770
3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537
2-(butan-2-ylamino)-N-(2-methoxyphenyl)acetamide
CID 43179381
4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 2248354

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The IUPAC name of 4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid (CID 123106758) is 4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid is COc1ccccc1NC(=O)CS(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The InChIKey is XRULUAMJMWGBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-23-15-5-3-2-4-14(15)18-16(19)11-24(22)10-12-6-8-13(9-7-12)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid has a molecular weight of 347.39 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123106758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).