2-[(2-chlorophenyl)methyl-methylsulfonylamino]propanoic acid

C11H14ClNO4S — CID 23645754

IUPAC2-[(2-chlorophenyl)methyl-methylsulfonylamino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C11H14ClNO4S/c1-8(11(14)15)13(18(2,16)17)7-9-5-3-4-6-10(9)12/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyMSTUMWWSFDJKEY-UHFFFAOYSA-N
MW291.76 g/mol
LogP1.57
Rot. Bonds5

About 2-[(2-chlorophenyl)methyl-methylsulfonylamino]propanoic acid

2-[(2-chlorophenyl)methyl-methylsulfonylamino]propanoic acid (PubChem CID 23645754) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-methylsulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-methylsulfonylamino]propanoic acid
PubChem CID23645754
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Name2-[(2-chlorophenyl)methyl-methylsulfonylamino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C11H14ClNO4S/c1-8(11(14)15)13(18(2,16)17)7-9-5-3-4-6-10(9)12/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyMSTUMWWSFDJKEY-UHFFFAOYSA-N
XLogP1.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid
CID 23645760
2-[(2-chlorophenyl)methyl-(dimethylsulfamoyl)amino]propanoic acid
CID 23645759
2-[(2-methylphenyl)methyl-methylsulfonylamino]propanoic acid
CID 82045184
2-[(2-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 23645778
2-[(2-chlorophenyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]propanoic acid
CID 23645772
2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-hydroxypropanamide
CID 23645796
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-phenylethyl]acetamide
CID 133201701
2-[(2-chlorophenyl)methyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]propanoic acid
CID 23645817
(2S)-2-[(2-chlorophenyl)methyl-methylamino]propanamide
CID 8541703
(2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70067547
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
N-[(2-chlorophenyl)methyl]-N,2-dimethylpropanamide;ethane
CID 143072453

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-methylsulfonylamino]propanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl-methylsulfonylamino]propanoic acid (CID 23645754) is 2-[(2-chlorophenyl)methyl-methylsulfonylamino]propanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-methylsulfonylamino]propanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-methylsulfonylamino]propanoic acid is CC(C(=O)O)N(Cc1ccccc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-methylsulfonylamino]propanoic acid?
The InChIKey is MSTUMWWSFDJKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-8(11(14)15)13(18(2,16)17)7-9-5-3-4-6-10(9)12/h3-6,8H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(2-chlorophenyl)methyl-methylsulfonylamino]propanoic acid?
2-[(2-chlorophenyl)methyl-methylsulfonylamino]propanoic acid has a molecular weight of 291.76 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-methylsulfonylamino]propanoic acid is sourced from PubChem (CID 23645754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).