2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid

C12H17NO4S — CID 54900564

IUPAC2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C12H17NO4S/c1-4-13(8-12(14)15)18(16,17)11-6-5-9(2)7-10(11)3/h5-7H,4,8H2,1-3H3,(H,14,15)
InChIKeyOYOOKDCXHLZFIR-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.40
Rot. Bonds5

About 2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid

2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid (PubChem CID 54900564) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid
PubChem CID54900564
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C12H17NO4S/c1-4-13(8-12(14)15)18(16,17)11-6-5-9(2)7-10(11)3/h5-7H,4,8H2,1-3H3,(H,14,15)
InChIKeyOYOOKDCXHLZFIR-UHFFFAOYSA-N
XLogP1.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274786
N-(2-aminoethyl)-N-ethyl-2,4-dimethylbenzenesulfonamide
CID 28707755
3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]butanoic acid
CID 62827784
2-[(2-chloro-4-fluorophenyl)sulfonyl-ethylamino]acetic acid
CID 54900227
3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide
CID 76910468
2-[(2-amino-2-oxoethyl)-(2-chloro-4-methylphenyl)sulfonylamino]acetic acid
CID 107435628
2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62033701
2-[(2-amino-2-oxoethyl)-(4-chloro-2-methylphenyl)sulfonylamino]acetic acid
CID 107435779
N-(2,4-dimethylphenyl)-2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]acetamide
CID 100781403
N-(2-aminoethyl)-N-butyl-2,4-dimethylbenzenesulfonamide
CID 63767520
methyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate
CID 54998555
N-(2-bromoethyl)-2,4-dimethyl-N-propylbenzenesulfonamide
CID 80672779

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid?
The IUPAC name of 2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid (CID 54900564) is 2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid?
The canonical SMILES for 2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid is CCN(CC(=O)O)S(=O)(=O)c1ccc(C)cc1C.
What is the InChIKey of 2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid?
The InChIKey is OYOOKDCXHLZFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-4-13(8-12(14)15)18(16,17)11-6-5-9(2)7-10(11)3/h5-7H,4,8H2,1-3H3,(H,14,15).
What are the key properties of 2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid?
2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid has a molecular weight of 271.34 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid is sourced from PubChem (CID 54900564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).