2-(N-(4-chlorophenyl)sulfonyl-4-propoxyanilino)propanoyl chloride

C18H19Cl2NO4S — CID 50894626

IUPAC2-(N-(4-chlorophenyl)sulfonyl-4-propoxyanilino)propanoyl chloride
SMILESCCCOc1ccc(N(C(C)C(=O)Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H19Cl2NO4S/c1-3-12-25-16-8-6-15(7-9-16)21(13(2)18(20)22)26(23,24)17-10-4-14(19)5-11-17/h4-11,13H,3,12H2,1-2H3
InChIKeyMIIXOMLPQPWGJS-UHFFFAOYSA-N
MW416.33 g/mol
LogP4.48
Rot. Bonds8

About 2-(N-(4-chlorophenyl)sulfonyl-4-propoxyanilino)propanoyl chloride

2-(N-(4-chlorophenyl)sulfonyl-4-propoxyanilino)propanoyl chloride (PubChem CID 50894626) has the molecular formula C18H19Cl2NO4S and a molecular weight of 416.33 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonyl-4-propoxyanilino)propanoyl chloride.

Molecular Properties

Compound Name2-(N-(4-chlorophenyl)sulfonyl-4-propoxyanilino)propanoyl chloride
PubChem CID50894626
Molecular FormulaC18H19Cl2NO4S
Molecular Weight416.33 g/mol
Exact Mass415.04
IUPAC Name2-(N-(4-chlorophenyl)sulfonyl-4-propoxyanilino)propanoyl chloride
SMILESCCCOc1ccc(N(C(C)C(=O)Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H19Cl2NO4S/c1-3-12-25-16-8-6-15(7-9-16)21(13(2)18(20)22)26(23,24)17-10-4-14(19)5-11-17/h4-11,13H,3,12H2,1-2H3
InChIKeyMIIXOMLPQPWGJS-UHFFFAOYSA-N
XLogP4.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid
CID 50895151
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
CID 50891411
2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
CID 50892781
4-(4-chlorophenoxy)-N-(4-chlorophenyl)sulfonyl-N-(4-ethoxyphenyl)butanamide
CID 19218828
2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid
CID 50891110
2-(4-chloro-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
CID 50890267
N-(4-chlorophenyl)sulfonyl-N-(4-ethoxyphenyl)butanamide
CID 19210329
2-(N-(4-acetamidophenyl)sulfonyl-4-propan-2-ylanilino)propanoyl chloride
CID 50889358
2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride
CID 50889560
(2R)-N-[2-(4-chlorophenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 125057542
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-propan-2-ylacetamide
CID 3130619
2-(4-chloro-N-ethylsulfonylanilino)propanoic acid
CID 50890339

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-4-propoxyanilino)propanoyl chloride?
The IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-4-propoxyanilino)propanoyl chloride (CID 50894626) is 2-(N-(4-chlorophenyl)sulfonyl-4-propoxyanilino)propanoyl chloride.
What is the SMILES notation for 2-(N-(4-chlorophenyl)sulfonyl-4-propoxyanilino)propanoyl chloride?
The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonyl-4-propoxyanilino)propanoyl chloride is CCCOc1ccc(N(C(C)C(=O)Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonyl-4-propoxyanilino)propanoyl chloride?
The InChIKey is MIIXOMLPQPWGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO4S/c1-3-12-25-16-8-6-15(7-9-16)21(13(2)18(20)22)26(23,24)17-10-4-14(19)5-11-17/h4-11,13H,3,12H2,1-2H3.
What are the key properties of 2-(N-(4-chlorophenyl)sulfonyl-4-propoxyanilino)propanoyl chloride?
2-(N-(4-chlorophenyl)sulfonyl-4-propoxyanilino)propanoyl chloride has a molecular weight of 416.33 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-chlorophenyl)sulfonyl-4-propoxyanilino)propanoyl chloride is sourced from PubChem (CID 50894626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).