2-(2-methylprop-2-enoylamino)-2-phenylpropane-1-sulfonic acid

C13H17NO4S — CID 14008326

IUPAC2-(2-methylprop-2-enoylamino)-2-phenylpropane-1-sulfonic acid
SMILESC=C(C)C(=O)NC(C)(CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO4S/c1-10(2)12(15)14-13(3,9-19(16,17)18)11-7-5-4-6-8-11/h4-8H,1,9H2,2-3H3,(H,14,15)(H,16,17,18)
InChIKeyBEZUDPNAURUVKP-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.48
Rot. Bonds5

About 2-(2-methylprop-2-enoylamino)-2-phenylpropane-1-sulfonic acid

2-(2-methylprop-2-enoylamino)-2-phenylpropane-1-sulfonic acid (PubChem CID 14008326) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoylamino)-2-phenylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoylamino)-2-phenylpropane-1-sulfonic acid
PubChem CID14008326
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-(2-methylprop-2-enoylamino)-2-phenylpropane-1-sulfonic acid
SMILESC=C(C)C(=O)NC(C)(CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO4S/c1-10(2)12(15)14-13(3,9-19(16,17)18)11-7-5-4-6-8-11/h4-8H,1,9H2,2-3H3,(H,14,15)(H,16,17,18)
InChIKeyBEZUDPNAURUVKP-UHFFFAOYSA-N
XLogP1.48
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoylamino)-2-phenylpropane-1-sulfonic acid?
The IUPAC name of 2-(2-methylprop-2-enoylamino)-2-phenylpropane-1-sulfonic acid (CID 14008326) is 2-(2-methylprop-2-enoylamino)-2-phenylpropane-1-sulfonic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoylamino)-2-phenylpropane-1-sulfonic acid?
The canonical SMILES for 2-(2-methylprop-2-enoylamino)-2-phenylpropane-1-sulfonic acid is C=C(C)C(=O)NC(C)(CS(=O)(=O)O)c1ccccc1.
What is the InChIKey of 2-(2-methylprop-2-enoylamino)-2-phenylpropane-1-sulfonic acid?
The InChIKey is BEZUDPNAURUVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-10(2)12(15)14-13(3,9-19(16,17)18)11-7-5-4-6-8-11/h4-8H,1,9H2,2-3H3,(H,14,15)(H,16,17,18).
What are the key properties of 2-(2-methylprop-2-enoylamino)-2-phenylpropane-1-sulfonic acid?
2-(2-methylprop-2-enoylamino)-2-phenylpropane-1-sulfonic acid has a molecular weight of 283.35 g/mol, XLogP of 1.48, 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-phenylpropane-1-sulfonic acid is sourced from PubChem (CID 14008326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).