2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid

C13H17NO4S — CID 79261866

IUPAC2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C13H17NO4S/c1-3-9-14(10-13(15)16)19(17,18)12-7-5-11(4-2)6-8-12/h3,5-8H,1,4,9-10H2,2H3,(H,15,16)
InChIKeyIOTWSVKFACXEPZ-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.51
Rot. Bonds7

About 2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid

2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid (PubChem CID 79261866) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
PubChem CID79261866
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C13H17NO4S/c1-3-9-14(10-13(15)16)19(17,18)12-7-5-11(4-2)6-8-12/h3,5-8H,1,4,9-10H2,2H3,(H,15,16)
InChIKeyIOTWSVKFACXEPZ-UHFFFAOYSA-N
XLogP1.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]propanoic acid
CID 82326536
2-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]acetic acid
CID 43440466
2-[(2-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 146127629
2-[(3-carbamoyl-4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 79264768
2-[cyclopropyl-(4-ethylphenyl)sulfonylamino]acetic acid
CID 54945155
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
4-[bis(prop-2-enyl)sulfamoyl]benzoic acid
CID 2049576
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid
CID 79264782
2-[prop-2-enyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]acetic acid
CID 78915809
4-(cyanomethyl)-N-ethyl-N-prop-2-enylbenzenesulfonamide
CID 113248044
2-[(2-methoxycarbonylthiophen-3-yl)sulfonyl-prop-2-enylamino]acetic acid
CID 79264091

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid (CID 79261866) is 2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)S(=O)(=O)c1ccc(CC)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
The InChIKey is IOTWSVKFACXEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-9-14(10-13(15)16)19(17,18)12-7-5-11(4-2)6-8-12/h3,5-8H,1,4,9-10H2,2H3,(H,15,16).
What are the key properties of 2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid has a molecular weight of 283.35 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79261866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).