2-(2-methylprop-2-enoylamino)-1-phenylethanesulfonic acid

C12H15NO4S — CID 149433485

IUPAC2-(2-methylprop-2-enoylamino)-1-phenylethanesulfonic acid
SMILESC=C(C)C(=O)NCC(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C12H15NO4S/c1-9(2)12(14)13-8-11(18(15,16)17)10-6-4-3-5-7-10/h3-7,11H,1,8H2,2H3,(H,13,14)(H,15,16,17)
InChIKeyRNLQTHLBVKIHPZ-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.31
Rot. Bonds5

About 2-(2-methylprop-2-enoylamino)-1-phenylethanesulfonic acid

2-(2-methylprop-2-enoylamino)-1-phenylethanesulfonic acid (PubChem CID 149433485) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoylamino)-1-phenylethanesulfonic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoylamino)-1-phenylethanesulfonic acid
PubChem CID149433485
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-(2-methylprop-2-enoylamino)-1-phenylethanesulfonic acid
SMILESC=C(C)C(=O)NCC(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C12H15NO4S/c1-9(2)12(14)13-8-11(18(15,16)17)10-6-4-3-5-7-10/h3-7,11H,1,8H2,2H3,(H,13,14)(H,15,16,17)
InChIKeyRNLQTHLBVKIHPZ-UHFFFAOYSA-N
XLogP1.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(2-methylprop-2-enoylamino)-1-phenylethanesulfonic 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-(2-methylprop-2-enoylamino)-2-phenylethanesulfonic acid
CID 19065609
N'-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-N-methyloxamide
CID 9185098
(2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid
CID 22846521
1-(2-methylprop-2-enoylamino)propan-2-yl benzoate
CID 152756749
N-[4-(dimethylamino)-4-phenylbutyl]-2-methylprop-2-enamide
CID 87329807
N-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-N'-[(2S)-butan-2-yl]oxamide
CID 9185186
N-benzyl-2-methylprop-2-enamide;hydrazine
CID 157480946
N-[(2R)-2-(benzenesulfonyl)-2-phenylethyl]-2-methylpropanamide
CID 9184545
(2S)-6-amino-2-[(2-phenyl-2-sulfoethyl)amino]hexanoic acid
CID 88669062
(1S,3R)-1-hydroxy-3-phenylpropane-1,3-disulfonic acid
CID 129359835
N-[3-(benzenesulfonamido)propyl]-2-methylprop-2-enamide
CID 91692817
N-(benzenesulfonyl)-2-methylprop-2-enamide
CID 15084877

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoylamino)-1-phenylethanesulfonic acid?
The IUPAC name of 2-(2-methylprop-2-enoylamino)-1-phenylethanesulfonic acid (CID 149433485) is 2-(2-methylprop-2-enoylamino)-1-phenylethanesulfonic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoylamino)-1-phenylethanesulfonic acid?
The canonical SMILES for 2-(2-methylprop-2-enoylamino)-1-phenylethanesulfonic acid is C=C(C)C(=O)NCC(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enoylamino)-1-phenylethanesulfonic acid?
The InChIKey is RNLQTHLBVKIHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9(2)12(14)13-8-11(18(15,16)17)10-6-4-3-5-7-10/h3-7,11H,1,8H2,2H3,(H,13,14)(H,15,16,17).
What are the key properties of 2-(2-methylprop-2-enoylamino)-1-phenylethanesulfonic acid?
2-(2-methylprop-2-enoylamino)-1-phenylethanesulfonic acid has a molecular weight of 269.32 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoylamino)-1-phenylethanesulfonic acid is sourced from PubChem (CID 149433485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).