2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid

C13H17NO4S — CID 2455496

IUPAC2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H17NO4S/c1-4-7-14(9-13(15)16)19(17,18)12-6-5-10(2)11(3)8-12/h4-6,8H,1,7,9H2,2-3H3,(H,15,16)
InChIKeySTMKWVFRURDPEL-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.56
Rot. Bonds6

About 2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid

2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid (PubChem CID 2455496) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
PubChem CID2455496
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H17NO4S/c1-4-7-14(9-13(15)16)19(17,18)12-6-5-10(2)11(3)8-12/h4-6,8H,1,7,9H2,2-3H3,(H,15,16)
InChIKeySTMKWVFRURDPEL-UHFFFAOYSA-N
XLogP1.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid (CID 2455496) is 2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)S(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
The InChIKey is STMKWVFRURDPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-4-7-14(9-13(15)16)19(17,18)12-6-5-10(2)11(3)8-12/h4-6,8H,1,7,9H2,2-3H3,(H,15,16).
What are the key properties of 2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid has a molecular weight of 283.35 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 2455496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).