1-amino-2-(4-chlorophenyl)-2,4-dimethyl-3-oxopent-4-ene-1-sulfonic acid

C13H16ClNO4S — CID 174520992

IUPAC1-amino-2-(4-chlorophenyl)-2,4-dimethyl-3-oxopent-4-ene-1-sulfonic acid
SMILESC=C(C)C(=O)C(C)(c1ccc(Cl)cc1)C(N)S(=O)(=O)O
InChIInChI=1S/C13H16ClNO4S/c1-8(2)11(16)13(3,12(15)20(17,18)19)9-4-6-10(14)7-5-9/h4-7,12H,1,15H2,2-3H3,(H,17,18,19)
InChIKeyJKPKNGDBMLDNMN-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.92
Rot. Bonds5

About 1-amino-2-(4-chlorophenyl)-2,4-dimethyl-3-oxopent-4-ene-1-sulfonic acid

1-amino-2-(4-chlorophenyl)-2,4-dimethyl-3-oxopent-4-ene-1-sulfonic acid (PubChem CID 174520992) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 1-amino-2-(4-chlorophenyl)-2,4-dimethyl-3-oxopent-4-ene-1-sulfonic acid.

Molecular Properties

Compound Name1-amino-2-(4-chlorophenyl)-2,4-dimethyl-3-oxopent-4-ene-1-sulfonic acid
PubChem CID174520992
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name1-amino-2-(4-chlorophenyl)-2,4-dimethyl-3-oxopent-4-ene-1-sulfonic acid
SMILESC=C(C)C(=O)C(C)(c1ccc(Cl)cc1)C(N)S(=O)(=O)O
InChIInChI=1S/C13H16ClNO4S/c1-8(2)11(16)13(3,12(15)20(17,18)19)9-4-6-10(14)7-5-9/h4-7,12H,1,15H2,2-3H3,(H,17,18,19)
InChIKeyJKPKNGDBMLDNMN-UHFFFAOYSA-N
XLogP1.92
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-amino-2-(4-chlorophenyl)-2,4-dimethyl-3-oxopent-4-ene-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

Related Compounds

(3S)-3-(4-chlorophenyl)-4-ethyl-3-methylhexan-2-one
CID 142471555
(2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid
CID 67539036
2-[acetyl(propan-2-yl)amino]-2-(4-chlorophenyl)propanoic acid
CID 63703799
2-(4-chlorophenyl)-2-methylpropanamide;hydrochloride
CID 141041521
(3R)-3-(4-chlorophenyl)-3-fluorobutan-2-one
CID 125488677
2-(4-chlorophenyl)-N,N,2-trimethylpropanamide
CID 71939020
ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943
2-(4-chlorophenyl)propan-2-yl acetate
CID 23447101
2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid
CID 90150684
1,4-dichlorobenzene;sulfurochloridic acid
CID 19857624
1-chloro-4-[dibromo-[dibromo-(4-chlorophenyl)methyl]sulfonylmethyl]benzene
CID 87151335
1-amino-1-(4-chlorophenyl)ethanol
CID 23370677

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(4-chlorophenyl)-2,4-dimethyl-3-oxopent-4-ene-1-sulfonic acid?
The IUPAC name of 1-amino-2-(4-chlorophenyl)-2,4-dimethyl-3-oxopent-4-ene-1-sulfonic acid (CID 174520992) is 1-amino-2-(4-chlorophenyl)-2,4-dimethyl-3-oxopent-4-ene-1-sulfonic acid.
What is the SMILES notation for 1-amino-2-(4-chlorophenyl)-2,4-dimethyl-3-oxopent-4-ene-1-sulfonic acid?
The canonical SMILES for 1-amino-2-(4-chlorophenyl)-2,4-dimethyl-3-oxopent-4-ene-1-sulfonic acid is C=C(C)C(=O)C(C)(c1ccc(Cl)cc1)C(N)S(=O)(=O)O.
What is the InChIKey of 1-amino-2-(4-chlorophenyl)-2,4-dimethyl-3-oxopent-4-ene-1-sulfonic acid?
The InChIKey is JKPKNGDBMLDNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-8(2)11(16)13(3,12(15)20(17,18)19)9-4-6-10(14)7-5-9/h4-7,12H,1,15H2,2-3H3,(H,17,18,19).
What are the key properties of 1-amino-2-(4-chlorophenyl)-2,4-dimethyl-3-oxopent-4-ene-1-sulfonic acid?
1-amino-2-(4-chlorophenyl)-2,4-dimethyl-3-oxopent-4-ene-1-sulfonic acid has a molecular weight of 317.79 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(4-chlorophenyl)-2,4-dimethyl-3-oxopent-4-ene-1-sulfonic acid is sourced from PubChem (CID 174520992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).