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

C17H18ClNO4S — CID 50891411

IUPAC2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
SMILESCOc1ccc(N(C(C)C(=O)Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H18ClNO4S/c1-12-4-10-16(11-5-12)24(21,22)19(13(2)17(18)20)14-6-8-15(23-3)9-7-14/h4-11,13H,1-3H3
InChIKeyBWZYCUSUOQMMFA-UHFFFAOYSA-N
MW367.85 g/mol
LogP3.35
Rot. Bonds6

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

2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride (PubChem CID 50891411) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride.

Molecular Properties

Compound Name2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
PubChem CID50891411
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC Name2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
SMILESCOc1ccc(N(C(C)C(=O)Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H18ClNO4S/c1-12-4-10-16(11-5-12)24(21,22)19(13(2)17(18)20)14-6-8-15(23-3)9-7-14/h4-11,13H,1-3H3
InChIKeyBWZYCUSUOQMMFA-UHFFFAOYSA-N
XLogP3.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 53.35
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-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891410
2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride
CID 50892781
2-(N-(4-acetamidophenyl)sulfonyl-4-methylanilino)propanoyl chloride
CID 50889175
2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid
CID 50891444
4-fluoro-N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-(4-methylphenyl)benzenesulfonamide
CID 93207194
N-[1-(4-methoxyphenyl)ethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 42841654
2-(N-(4-chlorophenyl)sulfonyl-4-propoxyanilino)propanoyl chloride
CID 50894626
2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid
CID 50895151
N-[(E)-1,2-dichloroethenyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 102167641
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonylpropanamide
CID 19219066
2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride
CID 50889560
4-methyl-N-[(2R)-1-oxo-1-phenylpropan-2-yl]-N-phenylbenzenesulfonamide
CID 92534233

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride?
The IUPAC name of 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride (CID 50891411) is 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride.
What is the SMILES notation for 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride?
The canonical SMILES for 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride is COc1ccc(N(C(C)C(=O)Cl)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride?
The InChIKey is BWZYCUSUOQMMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c1-12-4-10-16(11-5-12)24(21,22)19(13(2)17(18)20)14-6-8-15(23-3)9-7-14/h4-11,13H,1-3H3.
What are the key properties of 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride?
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride has a molecular weight of 367.85 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoyl chloride is sourced from PubChem (CID 50891411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).