2-[1-(2-methylsulfonylanilino)cyclobutyl]acetic acid

C13H17NO4S — CID 79845618

IUPAC2-[1-(2-methylsulfonylanilino)cyclobutyl]acetic acid
SMILESCS(=O)(=O)c1ccccc1NC1(CC(=O)O)CCC1
InChIInChI=1S/C13H17NO4S/c1-19(17,18)11-6-3-2-5-10(11)14-13(7-4-8-13)9-12(15)16/h2-3,5-6,14H,4,7-9H2,1H3,(H,15,16)
InChIKeyYSHRDNHDGVIXDI-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.90
Rot. Bonds5

About 2-[1-(2-methylsulfonylanilino)cyclobutyl]acetic acid

2-[1-(2-methylsulfonylanilino)cyclobutyl]acetic acid (PubChem CID 79845618) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[1-(2-methylsulfonylanilino)cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methylsulfonylanilino)cyclobutyl]acetic acid
PubChem CID79845618
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-[1-(2-methylsulfonylanilino)cyclobutyl]acetic acid
SMILESCS(=O)(=O)c1ccccc1NC1(CC(=O)O)CCC1
InChIInChI=1S/C13H17NO4S/c1-19(17,18)11-6-3-2-5-10(11)14-13(7-4-8-13)9-12(15)16/h2-3,5-6,14H,4,7-9H2,1H3,(H,15,16)
InChIKeyYSHRDNHDGVIXDI-UHFFFAOYSA-N
XLogP1.90
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(trifluoromethyl)anilino]cyclohexyl]acetic acid
CID 64702163
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylsulfonylaniline
CID 65028605
1-(2-ethylsulfonylanilino)cyclobutane-1-carboxylic acid
CID 81164243
2-[1-(3-bromo-2-carbamoylanilino)cyclobutyl]acetic acid
CID 114880275
N-[(1-ethylcyclobutyl)methyl]-2-methylsulfonylaniline
CID 103741798
2-[1-[(2-methyl-2-phenylpropanoyl)amino]cyclobutyl]acetic acid
CID 79845796
2-(2-methylsulfonylanilino)acetaldehyde
CID 21244567
N-[(1-methylcyclohexyl)methyl]-2-methylsulfonylaniline
CID 103753761
3-[(2-methylsulfonylphenyl)sulfamoyl]propanoic acid
CID 43361847
2-[1-[(1-phenylcyclopropanecarbonyl)amino]cyclobutyl]acetic acid
CID 79846404
2-[1-[(2-methylsulfanylphenyl)carbamoylamino]cyclobutyl]acetic acid
CID 107642357
N-[1-(aminomethyl)cyclohexyl]-2-ethylsulfonylaniline
CID 63760205

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylsulfonylanilino)cyclobutyl]acetic acid?
The IUPAC name of 2-[1-(2-methylsulfonylanilino)cyclobutyl]acetic acid (CID 79845618) is 2-[1-(2-methylsulfonylanilino)cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-(2-methylsulfonylanilino)cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-(2-methylsulfonylanilino)cyclobutyl]acetic acid is CS(=O)(=O)c1ccccc1NC1(CC(=O)O)CCC1.
What is the InChIKey of 2-[1-(2-methylsulfonylanilino)cyclobutyl]acetic acid?
The InChIKey is YSHRDNHDGVIXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-19(17,18)11-6-3-2-5-10(11)14-13(7-4-8-13)9-12(15)16/h2-3,5-6,14H,4,7-9H2,1H3,(H,15,16).
What are the key properties of 2-[1-(2-methylsulfonylanilino)cyclobutyl]acetic acid?
2-[1-(2-methylsulfonylanilino)cyclobutyl]acetic acid has a molecular weight of 283.35 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylsulfonylanilino)cyclobutyl]acetic acid is sourced from PubChem (CID 79845618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).