2-(N-(2,5-dichlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoyl chloride

C17H16Cl3NO5S — CID 50895016

IUPAC2-(N-(2,5-dichlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoyl chloride
SMILESCOc1ccc(N(C(C)C(=O)Cl)S(=O)(=O)c2cc(Cl)ccc2Cl)c(OC)c1
InChIInChI=1S/C17H16Cl3NO5S/c1-10(17(20)22)21(14-7-5-12(25-2)9-15(14)26-3)27(23,24)16-8-11(18)4-6-13(16)19/h4-10H,1-3H3
InChIKeyOATHLSZDMZAKQQ-UHFFFAOYSA-N
MW452.74 g/mol
LogP4.36
Rot. Bonds7

About 2-(N-(2,5-dichlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoyl chloride

2-(N-(2,5-dichlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoyl chloride (PubChem CID 50895016) has the molecular formula C17H16Cl3NO5S and a molecular weight of 452.74 g/mol. Its IUPAC name is 2-(N-(2,5-dichlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoyl chloride.

Molecular Properties

Compound Name2-(N-(2,5-dichlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoyl chloride
PubChem CID50895016
Molecular FormulaC17H16Cl3NO5S
Molecular Weight452.74 g/mol
Exact Mass450.98
IUPAC Name2-(N-(2,5-dichlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoyl chloride
SMILESCOc1ccc(N(C(C)C(=O)Cl)S(=O)(=O)c2cc(Cl)ccc2Cl)c(OC)c1
InChIInChI=1S/C17H16Cl3NO5S/c1-10(17(20)22)21(14-7-5-12(25-2)9-15(14)26-3)27(23,24)16-8-11(18)4-6-13(16)19/h4-10H,1-3H3
InChIKeyOATHLSZDMZAKQQ-UHFFFAOYSA-N
XLogP4.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.74
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(N-(2,5-dichlorophenyl)sulfonyl-2,4-dimethoxyanilino)acetyl chloride
CID 50894987
2-(N-(2,5-dichlorophenyl)sulfonyl-2-ethoxyanilino)propanoyl chloride
CID 50893382
2-(N-(4-chlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoic acid
CID 50895135
2-(N-(2,5-dichlorophenyl)sulfonylanilino)propanoyl chloride
CID 50889608
2-[(2,5-dichlorophenyl)sulfonyl-methylamino]-N-(2,4-dimethoxyphenyl)acetamide
CID 45374620
2-(N-(2,5-dichlorophenyl)sulfonyl-2,5-dimethoxyanilino)acetyl chloride
CID 50894812
2-(N-(2,5-dichlorophenyl)sulfonyl-4-fluoroanilino)propanoyl chloride
CID 50890674
2-(2,5-dichloro-N-(3,4-dichlorophenyl)sulfonylanilino)propanoyl chloride
CID 50892634
2-(2,3-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)propanoic acid
CID 50892237
2-(2-bromo-N-(2,5-dichlorophenyl)sulfonylanilino)propanoic acid
CID 50890896
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 133200071
4-chloro-N-(2,4-dimethoxyphenyl)-N-methylbenzenesulfonamide
CID 99635932

Frequently Asked Questions

What is the IUPAC name of 2-(N-(2,5-dichlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoyl chloride?
The IUPAC name of 2-(N-(2,5-dichlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoyl chloride (CID 50895016) is 2-(N-(2,5-dichlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoyl chloride.
What is the SMILES notation for 2-(N-(2,5-dichlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoyl chloride?
The canonical SMILES for 2-(N-(2,5-dichlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoyl chloride is COc1ccc(N(C(C)C(=O)Cl)S(=O)(=O)c2cc(Cl)ccc2Cl)c(OC)c1.
What is the InChIKey of 2-(N-(2,5-dichlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoyl chloride?
The InChIKey is OATHLSZDMZAKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3NO5S/c1-10(17(20)22)21(14-7-5-12(25-2)9-15(14)26-3)27(23,24)16-8-11(18)4-6-13(16)19/h4-10H,1-3H3.
What are the key properties of 2-(N-(2,5-dichlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoyl chloride?
2-(N-(2,5-dichlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoyl chloride has a molecular weight of 452.74 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(2,5-dichlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoyl chloride is sourced from PubChem (CID 50895016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).