2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid

C12H15Cl2NO4S — CID 62626066

IUPAC2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)N(C)C(C)C(=O)O)c1Cl
InChIInChI=1S/C12H15Cl2NO4S/c1-6-5-9(13)7(2)11(10(6)14)20(18,19)15(4)8(3)12(16)17/h5,8H,1-4H3,(H,16,17)
InChIKeyCJGHWIUVVLANDA-UHFFFAOYSA-N
MW340.23 g/mol
LogP2.70
Rot. Bonds4

About 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid

2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid (PubChem CID 62626066) has the molecular formula C12H15Cl2NO4S and a molecular weight of 340.23 g/mol. Its IUPAC name is 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid
PubChem CID62626066
Molecular FormulaC12H15Cl2NO4S
Molecular Weight340.23 g/mol
Exact Mass339.01
IUPAC Name2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)N(C)C(C)C(=O)O)c1Cl
InChIInChI=1S/C12H15Cl2NO4S/c1-6-5-9(13)7(2)11(10(6)14)20(18,19)15(4)8(3)12(16)17/h5,8H,1-4H3,(H,16,17)
InChIKeyCJGHWIUVVLANDA-UHFFFAOYSA-N
XLogP2.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid?
The IUPAC name of 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid (CID 62626066) is 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid is Cc1cc(Cl)c(C)c(S(=O)(=O)N(C)C(C)C(=O)O)c1Cl.
What is the InChIKey of 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid?
The InChIKey is CJGHWIUVVLANDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO4S/c1-6-5-9(13)7(2)11(10(6)14)20(18,19)15(4)8(3)12(16)17/h5,8H,1-4H3,(H,16,17).
What are the key properties of 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid?
2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid has a molecular weight of 340.23 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid is sourced from PubChem (CID 62626066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).