4-(N-(2-methoxy-2-oxoethyl)sulfonylanilino)butanoic acid

C13H17NO6S — CID 61357397

IUPAC4-(N-(2-methoxy-2-oxoethyl)sulfonylanilino)butanoic acid
SMILESCOC(=O)CS(=O)(=O)N(CCCC(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO6S/c1-20-13(17)10-21(18,19)14(9-5-8-12(15)16)11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,15,16)
InChIKeyXHPIBKGGMSABNH-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.86
Rot. Bonds8

About 4-(N-(2-methoxy-2-oxoethyl)sulfonylanilino)butanoic acid

4-(N-(2-methoxy-2-oxoethyl)sulfonylanilino)butanoic acid (PubChem CID 61357397) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-(N-(2-methoxy-2-oxoethyl)sulfonylanilino)butanoic acid.

Molecular Properties

Compound Name4-(N-(2-methoxy-2-oxoethyl)sulfonylanilino)butanoic acid
PubChem CID61357397
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name4-(N-(2-methoxy-2-oxoethyl)sulfonylanilino)butanoic acid
SMILESCOC(=O)CS(=O)(=O)N(CCCC(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO6S/c1-20-13(17)10-21(18,19)14(9-5-8-12(15)16)11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,15,16)
InChIKeyXHPIBKGGMSABNH-UHFFFAOYSA-N
XLogP0.86
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[N-(methoxycarbonylsulfamoyl)anilino]butanoic acid
CID 114462201
4-(N-methylsulfonylanilino)butanoic acid
CID 50889586
4-[N-(2-methoxyethylsulfamoyl)anilino]butanoic acid
CID 114814446
4-[butyl(phenyl)sulfamoyl]butanoic acid
CID 43619879
2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic acid
CID 61457220
3-[N-(2-methylsulfonylethylsulfonyl)anilino]propanoic acid
CID 63245389
4-(4-methoxy-N-methylsulfonylanilino)butanoic acid
CID 50891341
2-(N-(2-ethoxy-2-oxoethyl)sulfonylanilino)acetic acid
CID 61456675
4-(N-ethylsulfonyl-3-iodoanilino)butanoic acid
CID 50891191
4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid
CID 50892758
3-(N-methoxyanilino)propanoic acid
CID 159444920
4-(4-bromo-N-methylsulfonylanilino)butanoic acid
CID 50890894

Frequently Asked Questions

What is the IUPAC name of 4-(N-(2-methoxy-2-oxoethyl)sulfonylanilino)butanoic acid?
The IUPAC name of 4-(N-(2-methoxy-2-oxoethyl)sulfonylanilino)butanoic acid (CID 61357397) is 4-(N-(2-methoxy-2-oxoethyl)sulfonylanilino)butanoic acid.
What is the SMILES notation for 4-(N-(2-methoxy-2-oxoethyl)sulfonylanilino)butanoic acid?
The canonical SMILES for 4-(N-(2-methoxy-2-oxoethyl)sulfonylanilino)butanoic acid is COC(=O)CS(=O)(=O)N(CCCC(=O)O)c1ccccc1.
What is the InChIKey of 4-(N-(2-methoxy-2-oxoethyl)sulfonylanilino)butanoic acid?
The InChIKey is XHPIBKGGMSABNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-20-13(17)10-21(18,19)14(9-5-8-12(15)16)11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,15,16).
What are the key properties of 4-(N-(2-methoxy-2-oxoethyl)sulfonylanilino)butanoic acid?
4-(N-(2-methoxy-2-oxoethyl)sulfonylanilino)butanoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-(2-methoxy-2-oxoethyl)sulfonylanilino)butanoic acid is sourced from PubChem (CID 61357397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).