2-(4-chlorophenyl)-2-(prop-2-enoylamino)propane-1-sulfonic acid

C12H14ClNO4S — CID 22342315

IUPAC2-(4-chlorophenyl)-2-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(C)(CS(=O)(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO4S/c1-3-11(15)14-12(2,8-19(16,17)18)9-4-6-10(13)7-5-9/h3-7H,1,8H2,2H3,(H,14,15)(H,16,17,18)
InChIKeyMZFDEROKYYZWOH-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.75
Rot. Bonds5

About 2-(4-chlorophenyl)-2-(prop-2-enoylamino)propane-1-sulfonic acid

2-(4-chlorophenyl)-2-(prop-2-enoylamino)propane-1-sulfonic acid (PubChem CID 22342315) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(prop-2-enoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(prop-2-enoylamino)propane-1-sulfonic acid
PubChem CID22342315
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name2-(4-chlorophenyl)-2-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(C)(CS(=O)(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO4S/c1-3-11(15)14-12(2,8-19(16,17)18)9-4-6-10(13)7-5-9/h3-7H,1,8H2,2H3,(H,14,15)(H,16,17,18)
InChIKeyMZFDEROKYYZWOH-UHFFFAOYSA-N
XLogP1.75
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.75
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-(4-chlorophenyl)-2-(prop-2-enoylamino)propane-1-sulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-(prop-2-enoylamino)propane-1-sulfonic acid (CID 22342315) is 2-(4-chlorophenyl)-2-(prop-2-enoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-(prop-2-enoylamino)propane-1-sulfonic acid is C=CC(=O)NC(C)(CS(=O)(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The InChIKey is MZFDEROKYYZWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c1-3-11(15)14-12(2,8-19(16,17)18)9-4-6-10(13)7-5-9/h3-7H,1,8H2,2H3,(H,14,15)(H,16,17,18).
What are the key properties of 2-(4-chlorophenyl)-2-(prop-2-enoylamino)propane-1-sulfonic acid?
2-(4-chlorophenyl)-2-(prop-2-enoylamino)propane-1-sulfonic acid has a molecular weight of 303.77 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(prop-2-enoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 22342315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).