2-[N-(3-methylsulfonylpropanoyl)anilino]acetic acid

C12H15NO5S — CID 60830479

IUPAC2-[N-(3-methylsulfonylpropanoyl)anilino]acetic acid
SMILESCS(=O)(=O)CCC(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO5S/c1-19(17,18)8-7-11(14)13(9-12(15)16)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16)
InChIKeyVLEBRFJZLSVVCE-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.54
Rot. Bonds6

About 2-[N-(3-methylsulfonylpropanoyl)anilino]acetic acid

2-[N-(3-methylsulfonylpropanoyl)anilino]acetic acid (PubChem CID 60830479) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-[N-(3-methylsulfonylpropanoyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(3-methylsulfonylpropanoyl)anilino]acetic acid
PubChem CID60830479
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name2-[N-(3-methylsulfonylpropanoyl)anilino]acetic acid
SMILESCS(=O)(=O)CCC(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO5S/c1-19(17,18)8-7-11(14)13(9-12(15)16)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16)
InChIKeyVLEBRFJZLSVVCE-UHFFFAOYSA-N
XLogP0.54
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-(5-amino-4-methylpentanoyl)anilino)acetic acid
CID 82011215
2-[N-(12-methoxydodecanoyl)anilino]acetic acid
CID 19611757
3-[N-(2-methylsulfonylethylsulfonyl)anilino]propanoic acid
CID 63245389
2-[N-(1-methylsulfonylpropan-2-ylcarbamoyl)anilino]acetic acid
CID 64642672
2-[N-(3,3,3-trifluoropropanoyl)anilino]acetic acid
CID 54926550
2-[ethyl(3-methylsulfonylpropanoyl)amino]acetic acid
CID 61021269
2-[N-(2-methylpropanoyl)anilino]acetic acid
CID 28764984
2-[4-methyl-N-(4-methylpentanoyl)anilino]acetic acid
CID 60830764
2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic acid
CID 61457220
2-[4-hydroxy-N-(2-methylsulfonylethylcarbamoyl)anilino]acetic acid
CID 61204848
2-[N-(diethylcarbamoyl)anilino]acetic acid
CID 61187149
2-(N-[2-(prop-2-ynylamino)acetyl]anilino)acetic acid
CID 79287144

Frequently Asked Questions

What is the IUPAC name of 2-[N-(3-methylsulfonylpropanoyl)anilino]acetic acid?
The IUPAC name of 2-[N-(3-methylsulfonylpropanoyl)anilino]acetic acid (CID 60830479) is 2-[N-(3-methylsulfonylpropanoyl)anilino]acetic acid.
What is the SMILES notation for 2-[N-(3-methylsulfonylpropanoyl)anilino]acetic acid?
The canonical SMILES for 2-[N-(3-methylsulfonylpropanoyl)anilino]acetic acid is CS(=O)(=O)CCC(=O)N(CC(=O)O)c1ccccc1.
What is the InChIKey of 2-[N-(3-methylsulfonylpropanoyl)anilino]acetic acid?
The InChIKey is VLEBRFJZLSVVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-19(17,18)8-7-11(14)13(9-12(15)16)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16).
What are the key properties of 2-[N-(3-methylsulfonylpropanoyl)anilino]acetic acid?
2-[N-(3-methylsulfonylpropanoyl)anilino]acetic acid has a molecular weight of 285.32 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(3-methylsulfonylpropanoyl)anilino]acetic acid is sourced from PubChem (CID 60830479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).