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

C13H17NO4S — CID 146127629

IUPAC2-[(2-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1ccccc1CC
InChIInChI=1S/C13H17NO4S/c1-3-9-14(10-13(15)16)19(17,18)12-8-6-5-7-11(12)4-2/h3,5-8H,1,4,9-10H2,2H3,(H,15,16)
InChIKeyQCSYIVMCEJWNQW-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.51
Rot. Bonds7

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

2-[(2-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid (PubChem CID 146127629) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[(2-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
PubChem CID146127629
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-[(2-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1ccccc1CC
InChIInChI=1S/C13H17NO4S/c1-3-9-14(10-13(15)16)19(17,18)12-8-6-5-7-11(12)4-2/h3,5-8H,1,4,9-10H2,2H3,(H,15,16)
InChIKeyQCSYIVMCEJWNQW-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'}

Analyze 2-[(2-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 79261866
2-[(3-chloro-2-fluorophenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 79264577
2-[(2-methoxycarbonylthiophen-3-yl)sulfonyl-prop-2-enylamino]acetic acid
CID 79264091
2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid
CID 79264782
2-(2-ethylsulfonyl-N-prop-2-enylanilino)acetic acid
CID 79263866
2-[prop-2-enyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]acetic acid
CID 78915809
N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 115279924
2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 7902269
2-[(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-prop-2-enylamino]acetic acid
CID 166273766
2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 79285251
2-[(3-carbamoyl-4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 79264768
2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid
CID 39243977

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid (CID 146127629) is 2-[(2-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)S(=O)(=O)c1ccccc1CC.
What is the InChIKey of 2-[(2-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
The InChIKey is QCSYIVMCEJWNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-9-14(10-13(15)16)19(17,18)12-8-6-5-7-11(12)4-2/h3,5-8H,1,4,9-10H2,2H3,(H,15,16).
What are the key properties of 2-[(2-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
2-[(2-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-[(2-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 146127629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).