2-[(2-methylsulfonylanilino)methyl]butanoic acid

C12H17NO4S — CID 65223947

IUPAC2-[(2-methylsulfonylanilino)methyl]butanoic acid
SMILESCCC(CNc1ccccc1S(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H17NO4S/c1-3-9(12(14)15)8-13-10-6-4-5-7-11(10)18(2,16)17/h4-7,9,13H,3,8H2,1-2H3,(H,14,15)
InChIKeyLAAPVLRPWGHVCG-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.61
Rot. Bonds6

About 2-[(2-methylsulfonylanilino)methyl]butanoic acid

2-[(2-methylsulfonylanilino)methyl]butanoic acid (PubChem CID 65223947) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[(2-methylsulfonylanilino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(2-methylsulfonylanilino)methyl]butanoic acid
PubChem CID65223947
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-[(2-methylsulfonylanilino)methyl]butanoic acid
SMILESCCC(CNc1ccccc1S(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H17NO4S/c1-3-9(12(14)15)8-13-10-6-4-5-7-11(10)18(2,16)17/h4-7,9,13H,3,8H2,1-2H3,(H,14,15)
InChIKeyLAAPVLRPWGHVCG-UHFFFAOYSA-N
XLogP1.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid
CID 65226875
N-(2-methylpropyl)-2-methylsulfonylaniline
CID 43388031
2-[(2-nitroanilino)methyl]butanoic acid
CID 65226735
N-[2-(4-chlorophenyl)butyl]-2-methylsulfonylaniline
CID 133375440
2-methyl-2-(2-methylsulfonylanilino)butanoic acid
CID 79798877
methyl 2-(2-methylsulfonylanilino)butanoate
CID 113292467
2-(2-methylsulfonylanilino)-3-phenylpropanoic acid
CID 70086717
2-[(cinnolin-4-ylamino)methyl]butanoic acid
CID 65226536
2-[(2-carbamoyl-3-fluoroanilino)methyl]butanoic acid
CID 79513210
4-methyl-1-N-(2-methylsulfonylphenyl)pentane-1,2-diamine
CID 107159362
2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid
CID 65219782
2-[[(2,3-dichlorophenyl)sulfonylamino]methyl]butanoic acid
CID 65222532

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylsulfonylanilino)methyl]butanoic acid?
The IUPAC name of 2-[(2-methylsulfonylanilino)methyl]butanoic acid (CID 65223947) is 2-[(2-methylsulfonylanilino)methyl]butanoic acid.
What is the SMILES notation for 2-[(2-methylsulfonylanilino)methyl]butanoic acid?
The canonical SMILES for 2-[(2-methylsulfonylanilino)methyl]butanoic acid is CCC(CNc1ccccc1S(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[(2-methylsulfonylanilino)methyl]butanoic acid?
The InChIKey is LAAPVLRPWGHVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-3-9(12(14)15)8-13-10-6-4-5-7-11(10)18(2,16)17/h4-7,9,13H,3,8H2,1-2H3,(H,14,15).
What are the key properties of 2-[(2-methylsulfonylanilino)methyl]butanoic acid?
2-[(2-methylsulfonylanilino)methyl]butanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylsulfonylanilino)methyl]butanoic acid is sourced from PubChem (CID 65223947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).