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

C12H15NO4S — CID 19065609

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

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

2-(2-methylprop-2-enoylamino)-2-phenylethanesulfonic acid (PubChem CID 19065609) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoylamino)-2-phenylethanesulfonic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoylamino)-2-phenylethanesulfonic acid
PubChem CID19065609
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-(2-methylprop-2-enoylamino)-2-phenylethanesulfonic acid
SMILESC=C(C)C(=O)NC(CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c1-9(2)12(14)13-11(8-18(15,16)17)10-6-4-3-5-7-10/h3-7,11H,1,8H2,2H3,(H,13,14)(H,15,16,17)
InChIKeySMKGXBJYUMSQGZ-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'}

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Related Compounds

(2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid
CID 22846521
2-(2-methylprop-2-enoylamino)-1-phenylethanesulfonic acid
CID 149433485
N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methylprop-2-enamide
CID 101364759
2-acetamido-2-(4-methoxyphenyl)ethanesulfonic acid
CID 11380284
N-(3-methyl-1-phenylbut-3-enyl)acetamide
CID 69439748
N-[1-(4-chlorophenyl)propyl]-2-methylprop-2-enamide
CID 166291370
2-phenylpropane-1-sulfonic acid
CID 18989058
2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]prop-2-enamide
CID 167776266
bis[2-(2-methylprop-2-enoylamino)-1-phenylpropyl] carbonate
CID 175100564
(2S)-2-fluoro-3-[[(1R)-1-phenylpropyl]amino]propane-1-sulfonic acid
CID 58692015
(3R)-3-phenyl-3-(prop-1-en-2-ylamino)propanal
CID 169128641
N-(1-anilinopropyl)-2-methylprop-2-enamide
CID 141474243

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoylamino)-2-phenylethanesulfonic acid?
The IUPAC name of 2-(2-methylprop-2-enoylamino)-2-phenylethanesulfonic acid (CID 19065609) is 2-(2-methylprop-2-enoylamino)-2-phenylethanesulfonic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoylamino)-2-phenylethanesulfonic acid?
The canonical SMILES for 2-(2-methylprop-2-enoylamino)-2-phenylethanesulfonic acid is C=C(C)C(=O)NC(CS(=O)(=O)O)c1ccccc1.
What is the InChIKey of 2-(2-methylprop-2-enoylamino)-2-phenylethanesulfonic acid?
The InChIKey is SMKGXBJYUMSQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9(2)12(14)13-11(8-18(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)-2-phenylethanesulfonic acid?
2-(2-methylprop-2-enoylamino)-2-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)-2-phenylethanesulfonic acid is sourced from PubChem (CID 19065609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).