3-[N-(2-methylsulfonylethylsulfonyl)anilino]propanoic acid

C12H17NO6S2 — CID 63245389

IUPAC3-[N-(2-methylsulfonylethylsulfonyl)anilino]propanoic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C12H17NO6S2/c1-20(16,17)9-10-21(18,19)13(8-7-12(14)15)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,15)
InChIKeyGWXVQSYOOSHVGN-UHFFFAOYSA-N
MW335.40 g/mol
LogP0.34
Rot. Bonds8

About 3-[N-(2-methylsulfonylethylsulfonyl)anilino]propanoic acid

3-[N-(2-methylsulfonylethylsulfonyl)anilino]propanoic acid (PubChem CID 63245389) has the molecular formula C12H17NO6S2 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[N-(2-methylsulfonylethylsulfonyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2-methylsulfonylethylsulfonyl)anilino]propanoic acid
PubChem CID63245389
Molecular FormulaC12H17NO6S2
Molecular Weight335.40 g/mol
Exact Mass335.05
IUPAC Name3-[N-(2-methylsulfonylethylsulfonyl)anilino]propanoic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C12H17NO6S2/c1-20(16,17)9-10-21(18,19)13(8-7-12(14)15)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,15)
InChIKeyGWXVQSYOOSHVGN-UHFFFAOYSA-N
XLogP0.34
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[butyl(phenyl)sulfamoyl]butanoic acid
CID 43619879
4-(N-methylsulfonylanilino)butanoic acid
CID 50889586
3-(N-butylsulfonyl-4-methylanilino)propanoic acid
CID 60827496
2-[4-chloro-N-(2-methylsulfonylethylsulfonyl)anilino]acetic acid
CID 63245476
2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic acid
CID 61457220
4-(N-(2-methoxy-2-oxoethyl)sulfonylanilino)butanoic acid
CID 61357397
3-(N-ethylsulfonyl-4-iodoanilino)propanoic acid
CID 50891135
2-[N-(3-methylsulfonylpropanoyl)anilino]acetic acid
CID 60830479
3-(N-(2,4-dichloro-3-methylphenyl)sulfonylanilino)propanoic acid
CID 69334177
3-(N-pyrrolidin-1-ylsulfonylanilino)propanoic acid
CID 60829650
3-(N-(2-formylphenyl)sulfonylanilino)propanoic acid
CID 89326526
3-[N-(1H-pyrrol-3-ylsulfonyl)anilino]propanoic acid
CID 60830003

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-methylsulfonylethylsulfonyl)anilino]propanoic acid?
The IUPAC name of 3-[N-(2-methylsulfonylethylsulfonyl)anilino]propanoic acid (CID 63245389) is 3-[N-(2-methylsulfonylethylsulfonyl)anilino]propanoic acid.
What is the SMILES notation for 3-[N-(2-methylsulfonylethylsulfonyl)anilino]propanoic acid?
The canonical SMILES for 3-[N-(2-methylsulfonylethylsulfonyl)anilino]propanoic acid is CS(=O)(=O)CCS(=O)(=O)N(CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-[N-(2-methylsulfonylethylsulfonyl)anilino]propanoic acid?
The InChIKey is GWXVQSYOOSHVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S2/c1-20(16,17)9-10-21(18,19)13(8-7-12(14)15)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,15).
What are the key properties of 3-[N-(2-methylsulfonylethylsulfonyl)anilino]propanoic acid?
3-[N-(2-methylsulfonylethylsulfonyl)anilino]propanoic acid has a molecular weight of 335.40 g/mol, XLogP of 0.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-methylsulfonylethylsulfonyl)anilino]propanoic acid is sourced from PubChem (CID 63245389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).