1-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid

C13H16FNO4S — CID 115445428

IUPAC1-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
SMILESCc1ccc(F)c(S(=O)(=O)NCC2(C(=O)O)CCC2)c1
InChIInChI=1S/C13H16FNO4S/c1-9-3-4-10(14)11(7-9)20(18,19)15-8-13(12(16)17)5-2-6-13/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyIGUBJAQRIDFRST-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.67
Rot. Bonds5

About 1-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid

1-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115445428) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115445428
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name1-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
SMILESCc1ccc(F)c(S(=O)(=O)NCC2(C(=O)O)CCC2)c1
InChIInChI=1S/C13H16FNO4S/c1-9-3-4-10(14)11(7-9)20(18,19)15-8-13(12(16)17)5-2-6-13/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyIGUBJAQRIDFRST-UHFFFAOYSA-N
XLogP1.67
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(2,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312080
2-fluoro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-methylbenzenesulfonamide
CID 115755603
1-[[(2-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311040
N-[(1-aminocycloheptyl)methyl]-2-fluoro-5-methylbenzenesulfonamide;hydrochloride
CID 119998528
1-[[(4-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445500
1-[[(2,5-dimethylthiophen-3-yl)sulfonylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433168
1-[[(3-fluoro-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450133
1-(benzenesulfonamidomethyl)cyclobutane-1-carboxylic acid
CID 113311051
1-[[(4-bromo-2-chlorophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445482
4-[[(4-fluoro-3-methylphenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
CID 132971348
3-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66168147
2-[(2-fluoro-5-methylphenyl)sulfonylamino]-1-methylcyclopentane-1-carboxylic acid
CID 82763507

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid (CID 115445428) is 1-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid is Cc1ccc(F)c(S(=O)(=O)NCC2(C(=O)O)CCC2)c1.
What is the InChIKey of 1-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is IGUBJAQRIDFRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-9-3-4-10(14)11(7-9)20(18,19)15-8-13(12(16)17)5-2-6-13/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17).
What are the key properties of 1-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115445428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).