2-[2-(4-methoxyanilino)-2-oxoethyl]sulfinylacetic acid

C11H13NO5S — CID 854402

IUPAC2-[2-(4-methoxyanilino)-2-oxoethyl]sulfinylacetic acid
SMILESCOc1ccc(NC(=O)CS(=O)CC(=O)O)cc1
InChIInChI=1S/C11H13NO5S/c1-17-9-4-2-8(3-5-9)12-10(13)6-18(16)7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyPCRAZKINHYKMDI-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.47
Rot. Bonds6

About 2-[2-(4-methoxyanilino)-2-oxoethyl]sulfinylacetic acid

2-[2-(4-methoxyanilino)-2-oxoethyl]sulfinylacetic acid (PubChem CID 854402) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-[2-(4-methoxyanilino)-2-oxoethyl]sulfinylacetic acid.

Molecular Properties

Compound Name2-[2-(4-methoxyanilino)-2-oxoethyl]sulfinylacetic acid
PubChem CID854402
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name2-[2-(4-methoxyanilino)-2-oxoethyl]sulfinylacetic acid
SMILESCOc1ccc(NC(=O)CS(=O)CC(=O)O)cc1
InChIInChI=1S/C11H13NO5S/c1-17-9-4-2-8(3-5-9)12-10(13)6-18(16)7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyPCRAZKINHYKMDI-UHFFFAOYSA-N
XLogP0.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methoxyphenyl)-2-[2-oxo-2-(2-phenylanilino)ethyl]sulfinylacetamide
CID 1462946
N-(4-methoxyphenyl)-2-[(R)-[2-oxo-2-(pyridin-3-ylamino)ethyl]sulfinyl]acetamide
CID 51552612
2-[(R)-[2-(4-methoxyanilino)-2-oxoethyl]sulfinyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 51686054
2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfinyl-N-(4-methoxyphenyl)acetamide
CID 24792559
N'-(4-methoxyphenyl)-N-phenylpropanediamide
CID 15154641
2-[(R)-(4-bromophenyl)sulfinyl]-N-(4-methoxyphenyl)acetamide
CID 40525367
N-(4-methoxyphenyl)-2-[(R)-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfinyl]acetamide
CID 51552903
6-(4-methoxyanilino)-6-oxohexanoic acid
CID 19422065
[2-(4-methoxyanilino)-2-oxoethyl]carbamic acid
CID 67025275
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 787659
2-[(S)-(2-chlorophenyl)sulfinyl]-N-(4-methoxyphenyl)acetamide
CID 40512822
5-(4-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 3345535

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyanilino)-2-oxoethyl]sulfinylacetic acid?
The IUPAC name of 2-[2-(4-methoxyanilino)-2-oxoethyl]sulfinylacetic acid (CID 854402) is 2-[2-(4-methoxyanilino)-2-oxoethyl]sulfinylacetic acid.
What is the SMILES notation for 2-[2-(4-methoxyanilino)-2-oxoethyl]sulfinylacetic acid?
The canonical SMILES for 2-[2-(4-methoxyanilino)-2-oxoethyl]sulfinylacetic acid is COc1ccc(NC(=O)CS(=O)CC(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methoxyanilino)-2-oxoethyl]sulfinylacetic acid?
The InChIKey is PCRAZKINHYKMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-17-9-4-2-8(3-5-9)12-10(13)6-18(16)7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[2-(4-methoxyanilino)-2-oxoethyl]sulfinylacetic acid?
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfinylacetic acid has a molecular weight of 271.29 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyanilino)-2-oxoethyl]sulfinylacetic acid is sourced from PubChem (CID 854402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).