2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride

C18H20ClNO3S — CID 50892781

IUPAC2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
SMILESCCc1ccc(N(C(C)C(=O)Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20ClNO3S/c1-4-15-7-9-16(10-8-15)20(14(3)18(19)21)24(22,23)17-11-5-13(2)6-12-17/h5-12,14H,4H2,1-3H3
InChIKeyUNNGEIUDEVFKJB-UHFFFAOYSA-N
MW365.88 g/mol
LogP3.91
Rot. Bonds6

About 2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride

2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride (PubChem CID 50892781) has the molecular formula C18H20ClNO3S and a molecular weight of 365.88 g/mol. Its IUPAC name is 2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride.

Molecular Properties

Compound Name2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
PubChem CID50892781
Molecular FormulaC18H20ClNO3S
Molecular Weight365.88 g/mol
Exact Mass365.09
IUPAC Name2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
SMILESCCc1ccc(N(C(C)C(=O)Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20ClNO3S/c1-4-15-7-9-16(10-8-15)20(14(3)18(19)21)24(22,23)17-11-5-13(2)6-12-17/h5-12,14H,4H2,1-3H3
InChIKeyUNNGEIUDEVFKJB-UHFFFAOYSA-N
XLogP3.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride 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

2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892780
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
CID 50891411
2-(N-(4-acetamidophenyl)sulfonyl-4-methylanilino)propanoyl chloride
CID 50889175
2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
CID 50893461
2-(N-(4-chlorophenyl)sulfonyl-4-propoxyanilino)propanoyl chloride
CID 50894626
2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride
CID 50889560
2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid
CID 50895151
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891410
2-(N-(4-acetamidophenyl)sulfonyl-4-propan-2-ylanilino)propanoyl chloride
CID 50889358
benzyl (2S)-2-(N-(4-methylphenyl)sulfonylanilino)propanoate
CID 142742404
4-methyl-N-[(2R)-1-oxo-1-phenylpropan-2-yl]-N-phenylbenzenesulfonamide
CID 92534233
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891983

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride?
The IUPAC name of 2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride (CID 50892781) is 2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride.
What is the SMILES notation for 2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride?
The canonical SMILES for 2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride is CCc1ccc(N(C(C)C(=O)Cl)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride?
The InChIKey is UNNGEIUDEVFKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3S/c1-4-15-7-9-16(10-8-15)20(14(3)18(19)21)24(22,23)17-11-5-13(2)6-12-17/h5-12,14H,4H2,1-3H3.
What are the key properties of 2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride?
2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride has a molecular weight of 365.88 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride is sourced from PubChem (CID 50892781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).