2-[(2-chlorophenyl)methyl-(dimethylsulfamoyl)amino]propanoic acid

C12H17ClN2O4S — CID 23645759

IUPAC2-[(2-chlorophenyl)methyl-(dimethylsulfamoyl)amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)N(C)C
InChIInChI=1S/C12H17ClN2O4S/c1-9(12(16)17)15(20(18,19)14(2)3)8-10-6-4-5-7-11(10)13/h4-7,9H,8H2,1-3H3,(H,16,17)
InChIKeyYRGCOKRBCCAMHA-UHFFFAOYSA-N
MW320.80 g/mol
LogP1.42
Rot. Bonds6

About 2-[(2-chlorophenyl)methyl-(dimethylsulfamoyl)amino]propanoic acid

2-[(2-chlorophenyl)methyl-(dimethylsulfamoyl)amino]propanoic acid (PubChem CID 23645759) has the molecular formula C12H17ClN2O4S and a molecular weight of 320.80 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-(dimethylsulfamoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-(dimethylsulfamoyl)amino]propanoic acid
PubChem CID23645759
Molecular FormulaC12H17ClN2O4S
Molecular Weight320.80 g/mol
Exact Mass320.06
IUPAC Name2-[(2-chlorophenyl)methyl-(dimethylsulfamoyl)amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)N(C)C
InChIInChI=1S/C12H17ClN2O4S/c1-9(12(16)17)15(20(18,19)14(2)3)8-10-6-4-5-7-11(10)13/h4-7,9H,8H2,1-3H3,(H,16,17)
InChIKeyYRGCOKRBCCAMHA-UHFFFAOYSA-N
XLogP1.42
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chlorophenyl)methyl-methylsulfonylamino]propanoic acid
CID 23645754
2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid
CID 23645760
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-methylphenyl)methyl-methylsulfonylamino]propanoic acid
CID 82045184
2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methylpropanamide
CID 132676864
(2S)-2-[(2-chlorophenyl)methyl-methylamino]propanamide
CID 8541703
(2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70067547
N-[(2-chlorophenyl)methyl]-N,2-dimethylpropanamide;ethane
CID 143072453
2-[(2-chlorophenyl)methyl-methylamino]-2-phenylacetic acid
CID 61416812
3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82327645
2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-hydroxypropanamide
CID 23645796

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-(dimethylsulfamoyl)amino]propanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl-(dimethylsulfamoyl)amino]propanoic acid (CID 23645759) is 2-[(2-chlorophenyl)methyl-(dimethylsulfamoyl)amino]propanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-(dimethylsulfamoyl)amino]propanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-(dimethylsulfamoyl)amino]propanoic acid is CC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)N(C)C.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-(dimethylsulfamoyl)amino]propanoic acid?
The InChIKey is YRGCOKRBCCAMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S/c1-9(12(16)17)15(20(18,19)14(2)3)8-10-6-4-5-7-11(10)13/h4-7,9H,8H2,1-3H3,(H,16,17).
What are the key properties of 2-[(2-chlorophenyl)methyl-(dimethylsulfamoyl)amino]propanoic acid?
2-[(2-chlorophenyl)methyl-(dimethylsulfamoyl)amino]propanoic acid has a molecular weight of 320.80 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-(dimethylsulfamoyl)amino]propanoic acid is sourced from PubChem (CID 23645759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).