3-[(2-methylphenyl)methylsulfonylamino]cyclobutane-1-carboxylic acid

C13H17NO4S — CID 136557825

IUPAC3-[(2-methylphenyl)methylsulfonylamino]cyclobutane-1-carboxylic acid
SMILESCc1ccccc1CS(=O)(=O)NC1CC(C(=O)O)C1
InChIInChI=1S/C13H17NO4S/c1-9-4-2-3-5-10(9)8-19(17,18)14-12-6-11(7-12)13(15)16/h2-5,11-12,14H,6-8H2,1H3,(H,15,16)
InChIKeyQQRBRRWLIBROSS-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.28
Rot. Bonds5

About 3-[(2-methylphenyl)methylsulfonylamino]cyclobutane-1-carboxylic acid

3-[(2-methylphenyl)methylsulfonylamino]cyclobutane-1-carboxylic acid (PubChem CID 136557825) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methylsulfonylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylphenyl)methylsulfonylamino]cyclobutane-1-carboxylic acid
PubChem CID136557825
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-[(2-methylphenyl)methylsulfonylamino]cyclobutane-1-carboxylic acid
SMILESCc1ccccc1CS(=O)(=O)NC1CC(C(=O)O)C1
InChIInChI=1S/C13H17NO4S/c1-9-4-2-3-5-10(9)8-19(17,18)14-12-6-11(7-12)13(15)16/h2-5,11-12,14H,6-8H2,1H3,(H,15,16)
InChIKeyQQRBRRWLIBROSS-UHFFFAOYSA-N
XLogP1.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylphenyl)-N-(1-methylsulfonylpiperidin-4-yl)methanesulfonamide
CID 110714984
N-(1-methyl-5-oxopyrrolidin-3-yl)-1-(2-methylphenyl)methanesulfonamide
CID 110736605
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-methylphenyl)methanesulfonamide
CID 27210550
1-(2-methylphenyl)-N-[(2-oxo-3-phenyl-1,3-oxazolidin-5-yl)methyl]methanesulfonamide
CID 110294188
N-(1-azabicyclo[2.2.1]heptan-3-yl)-1-(2-methylphenyl)methanesulfonamide
CID 167848874
3-[(2-cyano-3-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 138045412
2-[(2-methylphenyl)methylsulfonylamino]-N-prop-2-ynylacetamide
CID 56787533
N-(1-hydroxy-3-phenylpropan-2-yl)-1-(2-methylphenyl)methanesulfonamide
CID 75387057
1-(2-methylphenyl)-N-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]methanesulfonamide
CID 110286886
N-cyclopropyl-N-methyl-1-(2-methylphenyl)methanesulfonamide
CID 110726778
N-cyclopentyl-2-[(2-methylphenyl)methylsulfonyl]propanamide
CID 42961400
4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5019663

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methylsulfonylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(2-methylphenyl)methylsulfonylamino]cyclobutane-1-carboxylic acid (CID 136557825) is 3-[(2-methylphenyl)methylsulfonylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-methylphenyl)methylsulfonylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(2-methylphenyl)methylsulfonylamino]cyclobutane-1-carboxylic acid is Cc1ccccc1CS(=O)(=O)NC1CC(C(=O)O)C1.
What is the InChIKey of 3-[(2-methylphenyl)methylsulfonylamino]cyclobutane-1-carboxylic acid?
The InChIKey is QQRBRRWLIBROSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9-4-2-3-5-10(9)8-19(17,18)14-12-6-11(7-12)13(15)16/h2-5,11-12,14H,6-8H2,1H3,(H,15,16).
What are the key properties of 3-[(2-methylphenyl)methylsulfonylamino]cyclobutane-1-carboxylic acid?
3-[(2-methylphenyl)methylsulfonylamino]cyclobutane-1-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methylsulfonylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 136557825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).