2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic acid

C13H17NO6S — CID 61457220

IUPAC2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic acid
SMILESCOC(=O)CCCS(=O)(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO6S/c1-20-13(17)8-5-9-21(18,19)14(10-12(15)16)11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,15,16)
InChIKeyIQSSYOIFKVMYON-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.86
Rot. Bonds8

About 2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic acid

2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic acid (PubChem CID 61457220) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic acid
PubChem CID61457220
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic acid
SMILESCOC(=O)CCCS(=O)(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO6S/c1-20-13(17)8-5-9-21(18,19)14(10-12(15)16)11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,15,16)
InChIKeyIQSSYOIFKVMYON-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-(2-methoxy-2-oxoethyl)sulfonylanilino)butanoic acid
CID 61357397
4-[butyl(phenyl)sulfamoyl]butanoic acid
CID 43619879
2-(N-(2-ethoxy-2-oxoethyl)sulfonylanilino)acetic acid
CID 61456675
3-[N-(2-methylsulfonylethylsulfonyl)anilino]propanoic acid
CID 63245389
2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid
CID 71150881
4-[ethyl(phenyl)sulfamoyl]butanoyl chloride
CID 28704851
2-[(2-amino-2-oxoethyl)-(4-methoxy-4-oxobutyl)sulfonylamino]acetic acid
CID 107435713
methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate
CID 62980861
2-[4-chloro-N-(2-methylsulfonylethylsulfonyl)anilino]acetic acid
CID 63245476
methyl 4-[(2-fluorophenyl)methyl-methylsulfamoyl]butanoate
CID 61460454
ethyl 2-(N-sulfamoylanilino)acetate
CID 67139831
2-[N-(3-methylsulfonylpropanoyl)anilino]acetic acid
CID 60830479

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic acid?
The IUPAC name of 2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic acid (CID 61457220) is 2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic acid.
What is the SMILES notation for 2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic acid?
The canonical SMILES for 2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic acid is COC(=O)CCCS(=O)(=O)N(CC(=O)O)c1ccccc1.
What is the InChIKey of 2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic acid?
The InChIKey is IQSSYOIFKVMYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-20-13(17)8-5-9-21(18,19)14(10-12(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 2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic acid?
2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic 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 2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic acid is sourced from PubChem (CID 61457220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).