3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]butanoic acid

C14H21NO4S — CID 62827784

IUPAC3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]butanoic acid
SMILESCCN(C(C)CC(=O)O)S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C14H21NO4S/c1-5-15(12(4)9-14(16)17)20(18,19)13-7-6-10(2)8-11(13)3/h6-8,12H,5,9H2,1-4H3,(H,16,17)
InChIKeyXQYBMVGIQDFWLV-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.18
Rot. Bonds6

About 3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]butanoic acid

3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]butanoic acid (PubChem CID 62827784) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]butanoic acid
PubChem CID62827784
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]butanoic acid
SMILESCCN(C(C)CC(=O)O)S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C14H21NO4S/c1-5-15(12(4)9-14(16)17)20(18,19)13-7-6-10(2)8-11(13)3/h6-8,12H,5,9H2,1-4H3,(H,16,17)
InChIKeyXQYBMVGIQDFWLV-UHFFFAOYSA-N
XLogP2.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-(2-fluoro-5-methylphenyl)sulfonylamino]butanoic acid
CID 62826714
2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid
CID 54900564
3-[(2,3-dichlorophenyl)sulfonyl-ethylamino]butanoic acid
CID 62827080
N-(2-bromoethyl)-2,4-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 80670731
N-(1-chloropropan-2-yl)-N,2,4-trimethylbenzenesulfonamide
CID 104556527
3-[(2,6-difluorophenyl)sulfonyl-ethylamino]butanoic acid
CID 62827786
3-[(4-carbamoylphenyl)sulfonyl-ethylamino]butanoic acid
CID 62826009
3-[(2,4-dimethylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911591
N-(2-aminopropyl)-N,2,4-trimethylbenzenesulfonamide
CID 63766579
2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274786
N-(2-aminoethyl)-N-ethyl-2,4-dimethylbenzenesulfonamide
CID 28707755
3-amino-4-[ethyl(propan-2-yl)sulfamoyl]benzoic acid
CID 81470891

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]butanoic acid?
The IUPAC name of 3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]butanoic acid (CID 62827784) is 3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]butanoic acid is CCN(C(C)CC(=O)O)S(=O)(=O)c1ccc(C)cc1C.
What is the InChIKey of 3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]butanoic acid?
The InChIKey is XQYBMVGIQDFWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-5-15(12(4)9-14(16)17)20(18,19)13-7-6-10(2)8-11(13)3/h6-8,12H,5,9H2,1-4H3,(H,16,17).
What are the key properties of 3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]butanoic acid?
3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]butanoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]butanoic acid is sourced from PubChem (CID 62827784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).