2-(4-chlorophenyl)-3-(2-methylpropanoylamino)propane-1-sulfonic acid

C13H18ClNO4S — CID 162426202

IUPAC2-(4-chlorophenyl)-3-(2-methylpropanoylamino)propane-1-sulfonic acid
SMILESCC(C)C(=O)NCC(CS(=O)(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO4S/c1-9(2)13(16)15-7-11(8-20(17,18)19)10-3-5-12(14)6-4-10/h3-6,9,11H,7-8H2,1-2H3,(H,15,16)(H,17,18,19)
InChIKeyBAAIBQJDCVFIQX-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.08
Rot. Bonds6

About 2-(4-chlorophenyl)-3-(2-methylpropanoylamino)propane-1-sulfonic acid

2-(4-chlorophenyl)-3-(2-methylpropanoylamino)propane-1-sulfonic acid (PubChem CID 162426202) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(2-methylpropanoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(2-methylpropanoylamino)propane-1-sulfonic acid
PubChem CID162426202
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name2-(4-chlorophenyl)-3-(2-methylpropanoylamino)propane-1-sulfonic acid
SMILESCC(C)C(=O)NCC(CS(=O)(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO4S/c1-9(2)13(16)15-7-11(8-20(17,18)19)10-3-5-12(14)6-4-10/h3-6,9,11H,7-8H2,1-2H3,(H,15,16)(H,17,18,19)
InChIKeyBAAIBQJDCVFIQX-UHFFFAOYSA-N
XLogP2.08
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-methylpropanamide
CID 82117612
(2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide
CID 30764658
2-[[4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid
CID 154808714
2-[[(3R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid;hydrochloride
CID 44668115
N-[2-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoylamino]ethyl]-2-methylpropanamide
CID 46486322
(2S)-2-[[(3R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoate
CID 40816118
N-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)ethyl]-2-methylpropanamide
CID 113070076
2-amino-N-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]propanamide
CID 110460165
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
(3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662602
(3R)-3-(4-chlorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662741
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(dimethylamino)-3-methylbutanamide
CID 111107154

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(2-methylpropanoylamino)propane-1-sulfonic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-(2-methylpropanoylamino)propane-1-sulfonic acid (CID 162426202) is 2-(4-chlorophenyl)-3-(2-methylpropanoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(2-methylpropanoylamino)propane-1-sulfonic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-(2-methylpropanoylamino)propane-1-sulfonic acid is CC(C)C(=O)NCC(CS(=O)(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(2-methylpropanoylamino)propane-1-sulfonic acid?
The InChIKey is BAAIBQJDCVFIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-9(2)13(16)15-7-11(8-20(17,18)19)10-3-5-12(14)6-4-10/h3-6,9,11H,7-8H2,1-2H3,(H,15,16)(H,17,18,19).
What are the key properties of 2-(4-chlorophenyl)-3-(2-methylpropanoylamino)propane-1-sulfonic acid?
2-(4-chlorophenyl)-3-(2-methylpropanoylamino)propane-1-sulfonic acid has a molecular weight of 319.81 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(2-methylpropanoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 162426202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).